(2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide

C92H160N20O19 — CID 158301909

IUPAC(2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)CCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIInChI=1S/C92H160N20O19/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-34-83(124)106-74(51-67-54-102-57-105-67)80(121)49-65(55-113)91(131)108-69(31-21-25-40-94)75(116)36-38-84(125)107-73(50-66-53-101-56-104-66)79(120)48-64(35-37-82(97)123)89(129)110-71(33-23-27-42-96)77(118)46-63(30-28-43-103-92(99)100)88(128)109-70(32-22-26-41-95)76(117)45-59(4)87(127)111-72(44-58(2)3)78(119)47-62(29-20-24-39-93)90(130)112-85(61(6)115)81(122)52-68(60(5)114)86(98)126/h53-54,56-65,68-74,85,113-115H,7-52,55,93-96H2,1-6H3,(H2,97,123)(H2,98,126)(H,101,104)(H,102,105)(H,106,124)(H,107,125)(H,108,131)(H,109,128)(H,110,129)(H,111,127)(H,112,130)(H4,99,100,103)/t59-,60-,61-,62-,63-,64-,65+,68+,69+,70+,71+,72+,73+,74+,85+/m1/s1
InChIKeyGMPCQAXFSQNBIR-OSBWHSCMSA-N
MW1850.41 g/mol
LogP2.73
Rot. Bonds81

About (2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide

(2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide (PubChem CID 158301909) has the molecular formula C92H160N20O19 and a molecular weight of 1850.41 g/mol. Its IUPAC name is (2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide.

Molecular Properties

Compound Name(2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide
PubChem CID158301909
Molecular FormulaC92H160N20O19
Molecular Weight1850.41 g/mol
Exact Mass1849.22
IUPAC Name(2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)CCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIInChI=1S/C92H160N20O19/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-34-83(124)106-74(51-67-54-102-57-105-67)80(121)49-65(55-113)91(131)108-69(31-21-25-40-94)75(116)36-38-84(125)107-73(50-66-53-101-56-104-66)79(120)48-64(35-37-82(97)123)89(129)110-71(33-23-27-42-96)77(118)46-63(30-28-43-103-92(99)100)88(128)109-70(32-22-26-41-95)76(117)45-59(4)87(127)111-72(44-58(2)3)78(119)47-62(29-20-24-39-93)90(130)112-85(61(6)115)81(122)52-68(60(5)114)86(98)126/h53-54,56-65,68-74,85,113-115H,7-52,55,93-96H2,1-6H3,(H2,97,123)(H2,98,126)(H,101,104)(H,102,105)(H,106,124)(H,107,125)(H,108,131)(H,109,128)(H,110,129)(H,111,127)(H,112,130)(H4,99,100,103)/t59-,60-,61-,62-,63-,64-,65+,68+,69+,70+,71+,72+,73+,74+,85+/m1/s1
InChIKeyGMPCQAXFSQNBIR-OSBWHSCMSA-N
XLogP2.73
TPSA695.90 Ų
H-Bond Donors20
H-Bond Acceptors26
Rotatable Bonds81
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001850.41
LogP ≤ 52.73
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide 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

(3S,6S,7R)-6-[[(2R,5S)-5-[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide
CID 159043513
N-[(4S,7S)-7-[[(4S,7R)-8-[[(2R,3S,6R)-10-amino-2-hydroxy-6-[[(2R)-4-methylpentan-2-yl]carbamoyl]-4-oxodecan-3-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]hexadecanamide
CID 58528467
(3S,6S,7R)-6-[[(2S,5S)-5-acetamido-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;N-[(5S,8R)-1,12-diamino-8-[[(4S)-2,7-dimethyl-5-oxooctan-4-yl]carbamoyl]-6-oxododecan-5-yl]hexadecanamide
CID 157276965
N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-5-[[(4S,7R)-7-[[(2S,5S)-6-[[(2R,3S,6R)-6-carbamoyl-9-(diaminomethylideneamino)-2-hydroxy-4-oxononan-3-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 58528499
(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(decanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;bis((3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid)
CID 158261314
N-[(2S)-1-[[(4S,7R)-7-acetyl-10-amino-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide
CID 58537254
N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-8-(diaminomethylideneamino)-5-[[(4S,7R)-1-(diaminomethylideneamino)-7-[[(2S,5S)-5-(hydroxymethyl)-6-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]amino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-9-methyl-5-oxodecan-4-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]amino]-1-hydroxy-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide
CID 58528510
(2R,5S)-N-[(2S,5R)-5-[[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]carbamoyl]-7-methyl-3-oxooctan-2-yl]-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-N-[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-methyl-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide;bis(N-[(2S,5R)-1-(1H-imidazol-5-yl)-6-[[(3S,6R)-6-(1H-imidazol-5-ylmethyl)-2-methyl-4,7-dioxo-7-[[(2S)-3-oxobutan-2-yl]amino]heptan-3-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]hexadecanamide)
CID 157127625
(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5S)-6-amino-5-(hydroxymethyl)-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid)
CID 158391670
(4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-8-[[(2S,5S,6R)-5-[[(4S,7R)-10-amino-7-carbamoyl-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]carbamoyl]-1-carboxy-6-hydroxy-3-oxoheptan-2-yl]amino]-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid
CID 58528446
(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-methyl-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-methylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;N-[(2S)-1-[[(4R)-5-[[(2S,5R)-9-amino-5-(methylcarbamoyl)-3-oxononan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]hexadecanamide;(2R)-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]-N-[(2S)-3-oxopentan-2-yl]pentanediamide
CID 158986196
(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-8-amino-7-benzyl-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-carbamoyl-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid)
CID 162204240

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide?
The IUPAC name of (2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide (CID 158301909) is (2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide.
What is the SMILES notation for (2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide?
The canonical SMILES for (2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)CCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O.
What is the InChIKey of (2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide?
The InChIKey is GMPCQAXFSQNBIR-OSBWHSCMSA-N. The full InChI is InChI=1S/C92H160N20O19/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-34-83(124)106-74(51-67-54-102-57-105-67)80(121)49-65(55-113)91(131)108-69(31-21-25-40-94)75(116)36-38-84(125)107-73(50-66-53-101-56-104-66)79(120)48-64(35-37-82(97)123)89(129)110-71(33-23-27-42-96)77(118)46-63(30-28-43-103-92(99)100)88(128)109-70(32-22-26-41-95)76(117)45-59(4)87(127)111-72(44-58(2)3)78(119)47-62(29-20-24-39-93)90(130)112-85(61(6)115)81(122)52-68(60(5)114)86(98)126/h53-54,56-65,68-74,85,113-115H,7-52,55,93-96H2,1-6H3,(H2,97,123)(H2,98,126)(H,101,104)(H,102,105)(H,106,124)(H,107,125)(H,108,131)(H,109,128)(H,110,129)(H,111,127)(H,112,130)(H4,99,100,103)/t59-,60-,61-,62-,63-,64-,65+,68+,69+,70+,71+,72+,73+,74+,85+/m1/s1.
What are the key properties of (2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide?
(2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide has a molecular weight of 1850.41 g/mol, XLogP of 2.73, 81 rotatable bonds, 20 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide is sourced from PubChem (CID 158301909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).