(2R)-2-[3-[[(5S,8R)-1-amino-8-[[(5S,8R)-1-amino-10-carboxy-8-[[(5S,8R)-1,12-diamino-8-[[(5S,8R)-1-amino-8-[[(3S)-7-[[(4R)-8-amino-4-[(2S)-2-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-1-carboxy-6-[[(5S,8R)-1,12-diamino-8-[[(3S,6R)-6-[[5-[[(5S)-9-amino-1-hydroxy-4-oxononan-5-yl]amino]-2,5-dioxopentyl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]-2-oxooctyl]amino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-6-oxodecan-5-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;azane;methane

C169H293N27O51 — CID 159988052

IUPAC(2R)-2-[3-[[(5S,8R)-1-amino-8-[[(5S,8R)-1-amino-10-carboxy-8-[[(5S,8R)-1,12-diamino-8-[[(5S,8R)-1-amino-8-[[(3S)-7-[[(4R)-8-amino-4-[(2S)-2-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-1-carboxy-6-[[(5S,8R)-1,12-diamino-8-[[(3S,6R)-6-[[5-[[(5S)-9-amino-1-hydroxy-4-oxononan-5-yl]amino]-2,5-dioxopentyl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]-2-oxooctyl]amino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-6-oxodecan-5-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;azane;methane
SMILESC.C.N.NCCCC[C@H](CC(=O)[C@H](CCCCN)NC(=O)C(CCC(=O)O)CC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCCCN)NC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)CC(CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)CCC(=O)NCC(=O)C[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)CCCO
InChIInChI=1S/C167H282N26O51.2CH4.H3N/c168-79-25-13-39-106(95-136(202)123(49-22-34-88-177)186-163(239)113(58-72-149(218)219)102-138(204)125(51-24-36-90-179)187-162(238)112(57-71-148(216)217)101-134(200)121(47-20-32-86-175)183-144(210)67-55-116(167(243)244)94-117(195)45-11-9-7-5-3-1-2-4-6-8-10-12-54-146(212)213)157(233)185-124(50-23-35-89-178)137(203)103-114(59-73-150(220)221)164(240)188-126(61-74-151(222)223)133(199)66-69-143(209)180-105-119(197)93-115(44-18-30-84-173)166(242)193-91-37-52-131(193)165(241)192-130(65-78-155(230)231)141(207)99-110(43-17-29-83-172)161(237)190-128(63-76-153(226)227)140(206)98-109(42-16-28-82-171)160(236)189-127(62-75-152(224)225)139(205)97-108(41-15-27-81-170)158(234)184-122(48-21-33-87-176)135(201)96-107(40-14-26-80-169)159(235)191-129(64-77-154(228)229)142(208)100-111(56-70-147(214)215)156(232)181-104-118(196)60-68-145(211)182-120(46-19-31-85-174)132(198)53-38-92-194;;;/h106-116,120-131,194H,1-105,168-179H2,(H,180,209)(H,181,232)(H,182,211)(H,183,210)(H,184,234)(H,185,233)(H,186,239)(H,187,238)(H,188,240)(H,189,236)(H,190,237)(H,191,235)(H,192,241)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,243,244);2*1H4;1H3/t106-,107-,108-,109-,110-,111-,112-,113?,114?,115-,116-,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+;;;/m1.../s1
InChIKeyAHBLPZHUBRKONE-CCVYTRSLSA-N
MW3519.34 g/mol
LogP6.09
Rot. Bonds162

About (2R)-2-[3-[[(5S,8R)-1-amino-8-[[(5S,8R)-1-amino-10-carboxy-8-[[(5S,8R)-1,12-diamino-8-[[(5S,8R)-1-amino-8-[[(3S)-7-[[(4R)-8-amino-4-[(2S)-2-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-1-carboxy-6-[[(5S,8R)-1,12-diamino-8-[[(3S,6R)-6-[[5-[[(5S)-9-amino-1-hydroxy-4-oxononan-5-yl]amino]-2,5-dioxopentyl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]-2-oxooctyl]amino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-6-oxodecan-5-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;azane;methane

(2R)-2-[3-[[(5S,8R)-1-amino-8-[[(5S,8R)-1-amino-10-carboxy-8-[[(5S,8R)-1,12-diamino-8-[[(5S,8R)-1-amino-8-[[(3S)-7-[[(4R)-8-amino-4-[(2S)-2-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-1-carboxy-6-[[(5S,8R)-1,12-diamino-8-[[(3S,6R)-6-[[5-[[(5S)-9-amino-1-hydroxy-4-oxononan-5-yl]amino]-2,5-dioxopentyl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]-2-oxooctyl]amino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-6-oxodecan-5-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;azane;methane (PubChem CID 159988052) has the molecular formula C169H293N27O51 and a molecular weight of 3519.34 g/mol. Its IUPAC name is (2R)-2-[3-[[(5S,8R)-1-amino-8-[[(5S,8R)-1-amino-10-carboxy-8-[[(5S,8R)-1,12-diamino-8-[[(5S,8R)-1-amino-8-[[(3S)-7-[[(4R)-8-amino-4-[(2S)-2-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-1-carboxy-6-[[(5S,8R)-1,12-diamino-8-[[(3S,6R)-6-[[5-[[(5S)-9-amino-1-hydroxy-4-oxononan-5-yl]amino]-2,5-dioxopentyl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]-2-oxooctyl]amino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-6-oxodecan-5-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;azane;methane.

Molecular Properties

Compound Name(2R)-2-[3-[[(5S,8R)-1-amino-8-[[(5S,8R)-1-amino-10-carboxy-8-[[(5S,8R)-1,12-diamino-8-[[(5S,8R)-1-amino-8-[[(3S)-7-[[(4R)-8-amino-4-[(2S)-2-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-1-carboxy-6-[[(5S,8R)-1,12-diamino-8-[[(3S,6R)-6-[[5-[[(5S)-9-amino-1-hydroxy-4-oxononan-5-yl]amino]-2,5-dioxopentyl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]-2-oxooctyl]amino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-6-oxodecan-5-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;azane;methane
PubChem CID159988052
Molecular FormulaC169H293N27O51
Molecular Weight3519.34 g/mol
Exact Mass3517.12
IUPAC Name(2R)-2-[3-[[(5S,8R)-1-amino-8-[[(5S,8R)-1-amino-10-carboxy-8-[[(5S,8R)-1,12-diamino-8-[[(5S,8R)-1-amino-8-[[(3S)-7-[[(4R)-8-amino-4-[(2S)-2-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-1-carboxy-6-[[(5S,8R)-1,12-diamino-8-[[(3S,6R)-6-[[5-[[(5S)-9-amino-1-hydroxy-4-oxononan-5-yl]amino]-2,5-dioxopentyl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]-2-oxooctyl]amino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-6-oxodecan-5-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;azane;methane
SMILESC.C.N.NCCCC[C@H](CC(=O)[C@H](CCCCN)NC(=O)C(CCC(=O)O)CC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCCCN)NC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)CC(CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)CCC(=O)NCC(=O)C[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)CCCO
InChIInChI=1S/C167H282N26O51.2CH4.H3N/c168-79-25-13-39-106(95-136(202)123(49-22-34-88-177)186-163(239)113(58-72-149(218)219)102-138(204)125(51-24-36-90-179)187-162(238)112(57-71-148(216)217)101-134(200)121(47-20-32-86-175)183-144(210)67-55-116(167(243)244)94-117(195)45-11-9-7-5-3-1-2-4-6-8-10-12-54-146(212)213)157(233)185-124(50-23-35-89-178)137(203)103-114(59-73-150(220)221)164(240)188-126(61-74-151(222)223)133(199)66-69-143(209)180-105-119(197)93-115(44-18-30-84-173)166(242)193-91-37-52-131(193)165(241)192-130(65-78-155(230)231)141(207)99-110(43-17-29-83-172)161(237)190-128(63-76-153(226)227)140(206)98-109(42-16-28-82-171)160(236)189-127(62-75-152(224)225)139(205)97-108(41-15-27-81-170)158(234)184-122(48-21-33-87-176)135(201)96-107(40-14-26-80-169)159(235)191-129(64-77-154(228)229)142(208)100-111(56-70-147(214)215)156(232)181-104-118(196)60-68-145(211)182-120(46-19-31-85-174)132(198)53-38-92-194;;;/h106-116,120-131,194H,1-105,168-179H2,(H,180,209)(H,181,232)(H,182,211)(H,183,210)(H,184,234)(H,185,233)(H,186,239)(H,187,238)(H,188,240)(H,189,236)(H,190,237)(H,191,235)(H,192,241)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,243,244);2*1H4;1H3/t106-,107-,108-,109-,110-,111-,112-,113?,114?,115-,116-,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+;;;/m1.../s1
InChIKeyAHBLPZHUBRKONE-CCVYTRSLSA-N
XLogP6.09
TPSA1415.36 Ų
H-Bond Donors38
H-Bond Acceptors53
Rotatable Bonds162
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003519.34
LogP ≤ 56.09
H-Bond Donors ≤ 538
H-Bond Acceptors ≤ 1053

Analyze (2R)-2-[3-[[(5S,8R)-1-amino-8-[[(5S,8R)-1-amino-10-carboxy-8-[[(5S,8R)-1,12-diamino-8-[[(5S,8R)-1-amino-8-[[(3S)-7-[[(4R)-8-amino-4-[(2S)-2-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-1-carboxy-6-[[(5S,8R)-1,12-diamino-8-[[(3S,6R)-6-[[5-[[(5S)-9-amino-1-hydroxy-4-oxononan-5-yl]amino]-2,5-dioxopentyl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]-2-oxooctyl]amino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-6-oxodecan-5-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;azane;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

16-[[(1S)-4-[[(2S)-6-amino-1-[[1-[[(2S)-6-amino-1-[[1-[[(2S)-6-amino-1-[[6-amino-1-[[(2S)-6-amino-1-[[1-[[(2S)-1-[[2-[[2-[[(2S)-6-amino-1-[(2S)-2-[[1-[[(2S)-6-amino-1-[[1-[[(2S)-6-amino-1-[[1-[[(2S)-6-amino-1-[[6-amino-1-[[(2S)-6-amino-1-[[1-[[(2S)-1-[[2-[[2-[(9-amino-1-hydroxy-4-oxononan-5-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 164950381
4-amino-5-[2-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698396
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 44820221
(4S)-5-[(2S)-2-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 10306464
6-amino-2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 22698209
(4S)-4-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2R)-1-[(2S)-2-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 25221927
6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18490315
(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 10240234
3-amino-4-[2-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252324
6-amino-2-[[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18234859
(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 134826325
(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
CID 71404026

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(5S,8R)-1-amino-8-[[(5S,8R)-1-amino-10-carboxy-8-[[(5S,8R)-1,12-diamino-8-[[(5S,8R)-1-amino-8-[[(3S)-7-[[(4R)-8-amino-4-[(2S)-2-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-1-carboxy-6-[[(5S,8R)-1,12-diamino-8-[[(3S,6R)-6-[[5-[[(5S)-9-amino-1-hydroxy-4-oxononan-5-yl]amino]-2,5-dioxopentyl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]-2-oxooctyl]amino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-6-oxodecan-5-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;azane;methane?
The IUPAC name of (2R)-2-[3-[[(5S,8R)-1-amino-8-[[(5S,8R)-1-amino-10-carboxy-8-[[(5S,8R)-1,12-diamino-8-[[(5S,8R)-1-amino-8-[[(3S)-7-[[(4R)-8-amino-4-[(2S)-2-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-1-carboxy-6-[[(5S,8R)-1,12-diamino-8-[[(3S,6R)-6-[[5-[[(5S)-9-amino-1-hydroxy-4-oxononan-5-yl]amino]-2,5-dioxopentyl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]-2-oxooctyl]amino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-6-oxodecan-5-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;azane;methane (CID 159988052) is (2R)-2-[3-[[(5S,8R)-1-amino-8-[[(5S,8R)-1-amino-10-carboxy-8-[[(5S,8R)-1,12-diamino-8-[[(5S,8R)-1-amino-8-[[(3S)-7-[[(4R)-8-amino-4-[(2S)-2-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-1-carboxy-6-[[(5S,8R)-1,12-diamino-8-[[(3S,6R)-6-[[5-[[(5S)-9-amino-1-hydroxy-4-oxononan-5-yl]amino]-2,5-dioxopentyl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]-2-oxooctyl]amino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-6-oxodecan-5-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;azane;methane.
What is the SMILES notation for (2R)-2-[3-[[(5S,8R)-1-amino-8-[[(5S,8R)-1-amino-10-carboxy-8-[[(5S,8R)-1,12-diamino-8-[[(5S,8R)-1-amino-8-[[(3S)-7-[[(4R)-8-amino-4-[(2S)-2-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-1-carboxy-6-[[(5S,8R)-1,12-diamino-8-[[(3S,6R)-6-[[5-[[(5S)-9-amino-1-hydroxy-4-oxononan-5-yl]amino]-2,5-dioxopentyl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]-2-oxooctyl]amino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-6-oxodecan-5-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;azane;methane?
The canonical SMILES for (2R)-2-[3-[[(5S,8R)-1-amino-8-[[(5S,8R)-1-amino-10-carboxy-8-[[(5S,8R)-1,12-diamino-8-[[(5S,8R)-1-amino-8-[[(3S)-7-[[(4R)-8-amino-4-[(2S)-2-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-1-carboxy-6-[[(5S,8R)-1,12-diamino-8-[[(3S,6R)-6-[[5-[[(5S)-9-amino-1-hydroxy-4-oxononan-5-yl]amino]-2,5-dioxopentyl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]-2-oxooctyl]amino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-6-oxodecan-5-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;azane;methane is C.C.N.NCCCC[C@H](CC(=O)[C@H](CCCCN)NC(=O)C(CCC(=O)O)CC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCCCN)NC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)CC(CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)CCC(=O)NCC(=O)C[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)CCCO.
What is the InChIKey of (2R)-2-[3-[[(5S,8R)-1-amino-8-[[(5S,8R)-1-amino-10-carboxy-8-[[(5S,8R)-1,12-diamino-8-[[(5S,8R)-1-amino-8-[[(3S)-7-[[(4R)-8-amino-4-[(2S)-2-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-1-carboxy-6-[[(5S,8R)-1,12-diamino-8-[[(3S,6R)-6-[[5-[[(5S)-9-amino-1-hydroxy-4-oxononan-5-yl]amino]-2,5-dioxopentyl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]-2-oxooctyl]amino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-6-oxodecan-5-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;azane;methane?
The InChIKey is AHBLPZHUBRKONE-CCVYTRSLSA-N. The full InChI is InChI=1S/C167H282N26O51.2CH4.H3N/c168-79-25-13-39-106(95-136(202)123(49-22-34-88-177)186-163(239)113(58-72-149(218)219)102-138(204)125(51-24-36-90-179)187-162(238)112(57-71-148(216)217)101-134(200)121(47-20-32-86-175)183-144(210)67-55-116(167(243)244)94-117(195)45-11-9-7-5-3-1-2-4-6-8-10-12-54-146(212)213)157(233)185-124(50-23-35-89-178)137(203)103-114(59-73-150(220)221)164(240)188-126(61-74-151(222)223)133(199)66-69-143(209)180-105-119(197)93-115(44-18-30-84-173)166(242)193-91-37-52-131(193)165(241)192-130(65-78-155(230)231)141(207)99-110(43-17-29-83-172)161(237)190-128(63-76-153(226)227)140(206)98-109(42-16-28-82-171)160(236)189-127(62-75-152(224)225)139(205)97-108(41-15-27-81-170)158(234)184-122(48-21-33-87-176)135(201)96-107(40-14-26-80-169)159(235)191-129(64-77-154(228)229)142(208)100-111(56-70-147(214)215)156(232)181-104-118(196)60-68-145(211)182-120(46-19-31-85-174)132(198)53-38-92-194;;;/h106-116,120-131,194H,1-105,168-179H2,(H,180,209)(H,181,232)(H,182,211)(H,183,210)(H,184,234)(H,185,233)(H,186,239)(H,187,238)(H,188,240)(H,189,236)(H,190,237)(H,191,235)(H,192,241)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,243,244);2*1H4;1H3/t106-,107-,108-,109-,110-,111-,112-,113?,114?,115-,116-,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+;;;/m1.../s1.
What are the key properties of (2R)-2-[3-[[(5S,8R)-1-amino-8-[[(5S,8R)-1-amino-10-carboxy-8-[[(5S,8R)-1,12-diamino-8-[[(5S,8R)-1-amino-8-[[(3S)-7-[[(4R)-8-amino-4-[(2S)-2-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-1-carboxy-6-[[(5S,8R)-1,12-diamino-8-[[(3S,6R)-6-[[5-[[(5S)-9-amino-1-hydroxy-4-oxononan-5-yl]amino]-2,5-dioxopentyl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]-2-oxooctyl]amino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-6-oxodecan-5-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;azane;methane?
(2R)-2-[3-[[(5S,8R)-1-amino-8-[[(5S,8R)-1-amino-10-carboxy-8-[[(5S,8R)-1,12-diamino-8-[[(5S,8R)-1-amino-8-[[(3S)-7-[[(4R)-8-amino-4-[(2S)-2-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-1-carboxy-6-[[(5S,8R)-1,12-diamino-8-[[(3S,6R)-6-[[5-[[(5S)-9-amino-1-hydroxy-4-oxononan-5-yl]amino]-2,5-dioxopentyl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]-2-oxooctyl]amino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-6-oxodecan-5-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;azane;methane has a molecular weight of 3519.34 g/mol, XLogP of 6.09, 162 rotatable bonds, 38 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[(5S,8R)-1-amino-8-[[(5S,8R)-1-amino-10-carboxy-8-[[(5S,8R)-1,12-diamino-8-[[(5S,8R)-1-amino-8-[[(3S)-7-[[(4R)-8-amino-4-[(2S)-2-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-6-[[(3S,6R)-10-amino-1-carboxy-6-[[(5S,8R)-1,12-diamino-8-[[(3S,6R)-6-[[5-[[(5S)-9-amino-1-hydroxy-4-oxononan-5-yl]amino]-2,5-dioxopentyl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]-1-carboxy-4-oxodecan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]-2-oxooctyl]amino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-6-oxodecan-5-yl]carbamoyl]-10-carboxy-6-oxodecan-5-yl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;azane;methane is sourced from PubChem (CID 159988052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).