5-[[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[4-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]amino]hexanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-carboxyethyl]sulfanylacetyl]amino]-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoic acid

C66H90N16O18S3 — CID 138484573

IUPAC5-[[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[4-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]amino]hexanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-carboxyethyl]sulfanylacetyl]amino]-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoic acid
SMILESC=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1ccc(NC(=O)CSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCCCCNC(=O)CCC(=O)Nc2nnc(SN)s2)C(=O)O)cc1C(=O)O
InChIInChI=1S/C66H90N16O18S3/c1-36-17-20-40-49(29-36)100-50-31-38(82(2)3)19-22-41(50)57(40)39-21-18-37(30-42(39)63(96)97)72-54(86)35-101-34-48(64(98)99)78-60(93)45(15-8-11-27-69)75-62(95)47(33-56(89)90)77-59(92)44(14-7-10-26-68)74-61(94)46(32-55(87)88)76-58(91)43(13-6-9-25-67)73-52(84)16-5-4-12-28-71-51(83)23-24-53(85)79-65-80-81-66(102-65)103-70/h17-22,29-31,43-48H,1,4-16,23-28,32-35,67-70H2,2-3H3,(H,71,83)(H,72,86)(H,73,84)(H,74,94)(H,75,95)(H,76,91)(H,77,92)(H,78,93)(H,87,88)(H,89,90)(H,96,97)(H,98,99)(H,79,80,85)/t43-,44-,45-,46-,47-,48-/m0/s1
InChIKeyWPSUHKYKGGDSBC-RYICAFHUSA-N
MW1491.74 g/mol
LogP0.13
Rot. Bonds47

About 5-[[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[4-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]amino]hexanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-carboxyethyl]sulfanylacetyl]amino]-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoic acid

5-[[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[4-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]amino]hexanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-carboxyethyl]sulfanylacetyl]amino]-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoic acid (PubChem CID 138484573) has the molecular formula C66H90N16O18S3 and a molecular weight of 1491.74 g/mol. Its IUPAC name is 5-[[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[4-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]amino]hexanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-carboxyethyl]sulfanylacetyl]amino]-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name5-[[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[4-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]amino]hexanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-carboxyethyl]sulfanylacetyl]amino]-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoic acid
PubChem CID138484573
Molecular FormulaC66H90N16O18S3
Molecular Weight1491.74 g/mol
Exact Mass1490.58
IUPAC Name5-[[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[4-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]amino]hexanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-carboxyethyl]sulfanylacetyl]amino]-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoic acid
SMILESC=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1ccc(NC(=O)CSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCCCCNC(=O)CCC(=O)Nc2nnc(SN)s2)C(=O)O)cc1C(=O)O
InChIInChI=1S/C66H90N16O18S3/c1-36-17-20-40-49(29-36)100-50-31-38(82(2)3)19-22-41(50)57(40)39-21-18-37(30-42(39)63(96)97)72-54(86)35-101-34-48(64(98)99)78-60(93)45(15-8-11-27-69)75-62(95)47(33-56(89)90)77-59(92)44(14-7-10-26-68)74-61(94)46(32-55(87)88)76-58(91)43(13-6-9-25-67)73-52(84)16-5-4-12-28-71-51(83)23-24-53(85)79-65-80-81-66(102-65)103-70/h17-22,29-31,43-48H,1,4-16,23-28,32-35,67-70H2,2-3H3,(H,71,83)(H,72,86)(H,73,84)(H,74,94)(H,75,95)(H,76,91)(H,77,92)(H,78,93)(H,87,88)(H,89,90)(H,96,97)(H,98,99)(H,79,80,85)/t43-,44-,45-,46-,47-,48-/m0/s1
InChIKeyWPSUHKYKGGDSBC-RYICAFHUSA-N
XLogP0.13
TPSA553.43 Ų
H-Bond Donors17
H-Bond Acceptors24
Rotatable Bonds47
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001491.74
LogP ≤ 50.13
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[4-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]amino]hexanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-carboxyethyl]sulfanylacetyl]amino]-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid
CID 121361236
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[6-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]hexanoylamino]butanoic acid
CID 138484516
3-[[(2R)-6-amino-1-[[N-[(4R)-5-amino-4-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[6-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentyl]carbamimidoyl]amino]-1-oxohexan-2-yl]carbamoyl]-4-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid
CID 70687792
(3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid
CID 118287365
1-[(2S)-3-[2-[[(5S)-6-amino-5-[[6-amino-2-[[(2S)-6-amino-2-[2,6-bis(hexadecanoylamino)hexanoylamino]hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 59962836
18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 162681415
5-(7-aminoheptanoylamino)-2-methylbenzoic acid
CID 63652626
(2S)-2-[[5-[[8-[[5-[4-[[6-[(5-amino-1-carboxypentyl)amino]-5-[[3-[5-carboxy-5-[[8-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]triazole-4-carbonyl]amino]-6-oxohexyl]carbamoyl]triazol-1-yl]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 71586249
(2S)-2-[[(1S)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 171346062
18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 177296826
6-[[2-[6-[[4-(2-aminopropyl)phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carbamoylamino)hexanoic acid
CID 123803374
6-amino-2-[5-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]pentanoylamino]hexanoic acid
CID 24967835

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[4-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]amino]hexanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-carboxyethyl]sulfanylacetyl]amino]-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoic acid?
The IUPAC name of 5-[[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[4-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]amino]hexanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-carboxyethyl]sulfanylacetyl]amino]-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoic acid (CID 138484573) is 5-[[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[4-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]amino]hexanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-carboxyethyl]sulfanylacetyl]amino]-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoic acid.
What is the SMILES notation for 5-[[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[4-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]amino]hexanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-carboxyethyl]sulfanylacetyl]amino]-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoic acid?
The canonical SMILES for 5-[[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[4-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]amino]hexanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-carboxyethyl]sulfanylacetyl]amino]-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoic acid is C=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1ccc(NC(=O)CSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCCCCNC(=O)CCC(=O)Nc2nnc(SN)s2)C(=O)O)cc1C(=O)O.
What is the InChIKey of 5-[[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[4-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]amino]hexanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-carboxyethyl]sulfanylacetyl]amino]-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoic acid?
The InChIKey is WPSUHKYKGGDSBC-RYICAFHUSA-N. The full InChI is InChI=1S/C66H90N16O18S3/c1-36-17-20-40-49(29-36)100-50-31-38(82(2)3)19-22-41(50)57(40)39-21-18-37(30-42(39)63(96)97)72-54(86)35-101-34-48(64(98)99)78-60(93)45(15-8-11-27-69)75-62(95)47(33-56(89)90)77-59(92)44(14-7-10-26-68)74-61(94)46(32-55(87)88)76-58(91)43(13-6-9-25-67)73-52(84)16-5-4-12-28-71-51(83)23-24-53(85)79-65-80-81-66(102-65)103-70/h17-22,29-31,43-48H,1,4-16,23-28,32-35,67-70H2,2-3H3,(H,71,83)(H,72,86)(H,73,84)(H,74,94)(H,75,95)(H,76,91)(H,77,92)(H,78,93)(H,87,88)(H,89,90)(H,96,97)(H,98,99)(H,79,80,85)/t43-,44-,45-,46-,47-,48-/m0/s1.
What are the key properties of 5-[[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[4-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]amino]hexanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-carboxyethyl]sulfanylacetyl]amino]-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoic acid?
5-[[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[4-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]amino]hexanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-carboxyethyl]sulfanylacetyl]amino]-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoic acid has a molecular weight of 1491.74 g/mol, XLogP of 0.13, 47 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[4-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]amino]hexanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-carboxyethyl]sulfanylacetyl]amino]-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoic acid is sourced from PubChem (CID 138484573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).