(4R,7S,10S,16S,19S)-19-amino-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C43H65N11O10S2 — CID 10819717

IUPAC(4R,7S,10S,16S,19S)-19-amino-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
SMILESCC1(C)SSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1N
InChIInChI=1S/C43H65N11O10S2/c1-43(2)35(46)42(64)53-30(21-26-14-16-27(56)17-15-26)37(59)48-22-34(57)49-32(23-55)40(62)52-31(20-25-10-4-3-5-11-25)39(61)54-33(24-65-66-43)41(63)51-29(13-7-9-19-45)38(60)50-28(36(47)58)12-6-8-18-44/h3-5,10-11,14-17,28-33,35,55-56H,6-9,12-13,18-24,44-46H2,1-2H3,(H2,47,58)(H,48,59)(H,49,57)(H,50,60)(H,51,63)(H,52,62)(H,53,64)(H,54,61)/t28-,29-,30-,31-,32-,33-,35-/m0/s1
InChIKeyMTCKAXZMLFVTCH-SIMWSORWSA-N
MW960.19 g/mol
LogP-2.56
Rot. Bonds18

About (4R,7S,10S,16S,19S)-19-amino-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

(4R,7S,10S,16S,19S)-19-amino-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 10819717) has the molecular formula C43H65N11O10S2 and a molecular weight of 960.19 g/mol. Its IUPAC name is (4R,7S,10S,16S,19S)-19-amino-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

Compound Name(4R,7S,10S,16S,19S)-19-amino-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
PubChem CID10819717
Molecular FormulaC43H65N11O10S2
Molecular Weight960.19 g/mol
Exact Mass959.44
IUPAC Name(4R,7S,10S,16S,19S)-19-amino-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
SMILESCC1(C)SSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1N
InChIInChI=1S/C43H65N11O10S2/c1-43(2)35(46)42(64)53-30(21-26-14-16-27(56)17-15-26)37(59)48-22-34(57)49-32(23-55)40(62)52-31(20-25-10-4-3-5-11-25)39(61)54-33(24-65-66-43)41(63)51-29(13-7-9-19-45)38(60)50-28(36(47)58)12-6-8-18-44/h3-5,10-11,14-17,28-33,35,55-56H,6-9,12-13,18-24,44-46H2,1-2H3,(H2,47,58)(H,48,59)(H,49,57)(H,50,60)(H,51,63)(H,52,62)(H,53,64)(H,54,61)/t28-,29-,30-,31-,32-,33-,35-/m0/s1
InChIKeyMTCKAXZMLFVTCH-SIMWSORWSA-N
XLogP-2.56
TPSA365.31 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.19
LogP ≤ 5-2.56
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (4R,7S,10S,16S,19S)-19-amino-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide 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

(4S,7S,10S,16S,19S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 10796281
trans-(10S,16S)-19-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 177424109
3-[(4R,7S,10R,13S,16R,19S)-19-amino-4-[(2R)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanoic acid
CID 56675036
(3S,6S,9S,12S,15R,20R,23R,26S,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid
CID 44571077
(3S,6S,9R,12S,15S,20R,23S,26R,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid
CID 25208579
(4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
CID 10031779
21-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-13-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-10-benzyl-7,24,39-tris(3-carbamimidamidopropyl)-27,33,42-tris[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide
CID 162800908
(2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(7S,10S,13R,19R,22S,25S,28R,31S,34S)-13-(4-aminobutyl)-19-benzyl-22,31-bis[(4-hydroxyphenyl)methyl]-10-(1H-imidazol-4-ylmethyl)-28-methyl-4,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-34-phenyl-5,8,11,14,17,20,23,26,29,32,35,40-dodecazatricyclo[23.13.6.13,37]pentatetraconta-1,3(45),37-triene-7-carbonyl]amino]butanediamide
CID 170451985
acetic acid;(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
CID 171320132
(4R,7S,10S,13S,16R)-16-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(2S)-butan-2-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]-10,13-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
CID 11557245
(2S)-2-[[(2S)-1-[(4R,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
CID 162648597
(3R,6S,12S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-13,13-dimethyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxylic acid
CID 10031234

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,16S,19S)-19-amino-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?
The IUPAC name of (4R,7S,10S,16S,19S)-19-amino-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 10819717) is (4R,7S,10S,16S,19S)-19-amino-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.
What is the SMILES notation for (4R,7S,10S,16S,19S)-19-amino-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?
The canonical SMILES for (4R,7S,10S,16S,19S)-19-amino-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CC1(C)SSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1N.
What is the InChIKey of (4R,7S,10S,16S,19S)-19-amino-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?
The InChIKey is MTCKAXZMLFVTCH-SIMWSORWSA-N. The full InChI is InChI=1S/C43H65N11O10S2/c1-43(2)35(46)42(64)53-30(21-26-14-16-27(56)17-15-26)37(59)48-22-34(57)49-32(23-55)40(62)52-31(20-25-10-4-3-5-11-25)39(61)54-33(24-65-66-43)41(63)51-29(13-7-9-19-45)38(60)50-28(36(47)58)12-6-8-18-44/h3-5,10-11,14-17,28-33,35,55-56H,6-9,12-13,18-24,44-46H2,1-2H3,(H2,47,58)(H,48,59)(H,49,57)(H,50,60)(H,51,63)(H,52,62)(H,53,64)(H,54,61)/t28-,29-,30-,31-,32-,33-,35-/m0/s1.
What are the key properties of (4R,7S,10S,16S,19S)-19-amino-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?
(4R,7S,10S,16S,19S)-19-amino-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 960.19 g/mol, XLogP of -2.56, 18 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,10S,16S,19S)-19-amino-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 10819717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).