(3S)-3-amino-4-[[(2S)-1-[[(3S,6S,12S,15R)-12-(2-amino-2-oxoethyl)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C36H46N8O11S2 — CID 137350452

IUPAC(3S)-3-amino-4-[[(2S)-1-[[(3S,6S,12S,15R)-12-(2-amino-2-oxoethyl)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H]1CSC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C36H46N8O11S2/c1-56-12-11-23(41-31(50)22(37)15-30(48)49)33(52)44-27-18-57-36(55)26(14-19-5-3-2-4-6-19)43-34(53)24(13-20-7-9-21(45)10-8-20)40-29(47)17-39-32(51)25(16-28(38)46)42-35(27)54/h2-10,22-27,45H,11-18,37H2,1H3,(H2,38,46)(H,39,51)(H,40,47)(H,41,50)(H,42,54)(H,43,53)(H,44,52)(H,48,49)/t22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyLIPPYPLFIYBALW-QCOJBMJGSA-N
MW830.94 g/mol
LogP-2.58
Rot. Bonds15

About (3S)-3-amino-4-[[(2S)-1-[[(3S,6S,12S,15R)-12-(2-amino-2-oxoethyl)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-[[(3S,6S,12S,15R)-12-(2-amino-2-oxoethyl)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 137350452) has the molecular formula C36H46N8O11S2 and a molecular weight of 830.94 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-[[(3S,6S,12S,15R)-12-(2-amino-2-oxoethyl)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-1-[[(3S,6S,12S,15R)-12-(2-amino-2-oxoethyl)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID137350452
Molecular FormulaC36H46N8O11S2
Molecular Weight830.94 g/mol
Exact Mass830.27
IUPAC Name(3S)-3-amino-4-[[(2S)-1-[[(3S,6S,12S,15R)-12-(2-amino-2-oxoethyl)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H]1CSC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C36H46N8O11S2/c1-56-12-11-23(41-31(50)22(37)15-30(48)49)33(52)44-27-18-57-36(55)26(14-19-5-3-2-4-6-19)43-34(53)24(13-20-7-9-21(45)10-8-20)40-29(47)17-39-32(51)25(16-28(38)46)42-35(27)54/h2-10,22-27,45H,11-18,37H2,1H3,(H2,38,46)(H,39,51)(H,40,47)(H,41,50)(H,42,54)(H,43,53)(H,44,52)(H,48,49)/t22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyLIPPYPLFIYBALW-QCOJBMJGSA-N
XLogP-2.58
TPSA318.31 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.94
LogP ≤ 5-2.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S)-3-amino-4-[[(2S)-1-[[(3S,6S,12S,15R)-12-(2-amino-2-oxoethyl)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]-N-[(3S,6S,12S,15R)-6-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]pyrrolidine-2-carboxamide
CID 137350449
2-[15-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-9-benzyl-6-butan-2-yl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid
CID 162976700
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,18S)-11-benzyl-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid
CID 73351737
trans-(3R,6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxamide
CID 177468754
(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15R)-9-benzyl-6-[(2S)-butan-2-yl]-12-ethyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide
CID 71719527
(2S)-N-[(6S,12R)-1-acetyl-6-benzyl-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-2-amino-3-(4-hydroxyphenyl)propanamide
CID 11135308
(2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide
CID 73350251
3-amino-4-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18251568
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10122870
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S)-3-benzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide
CID 10373377
CID 58130756
CID 58130756
2-[(2S,5S,8S,14S,17S,20S)-8,20-bis(2-amino-2-oxoethyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-methyl-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetamide
CID 102453945

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(3S,6S,12S,15R)-12-(2-amino-2-oxoethyl)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(3S,6S,12S,15R)-12-(2-amino-2-oxoethyl)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 137350452) is (3S)-3-amino-4-[[(2S)-1-[[(3S,6S,12S,15R)-12-(2-amino-2-oxoethyl)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-[[(3S,6S,12S,15R)-12-(2-amino-2-oxoethyl)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-[[(3S,6S,12S,15R)-12-(2-amino-2-oxoethyl)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CSCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H]1CSC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-[[(3S,6S,12S,15R)-12-(2-amino-2-oxoethyl)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is LIPPYPLFIYBALW-QCOJBMJGSA-N. The full InChI is InChI=1S/C36H46N8O11S2/c1-56-12-11-23(41-31(50)22(37)15-30(48)49)33(52)44-27-18-57-36(55)26(14-19-5-3-2-4-6-19)43-34(53)24(13-20-7-9-21(45)10-8-20)40-29(47)17-39-32(51)25(16-28(38)46)42-35(27)54/h2-10,22-27,45H,11-18,37H2,1H3,(H2,38,46)(H,39,51)(H,40,47)(H,41,50)(H,42,54)(H,43,53)(H,44,52)(H,48,49)/t22-,23-,24-,25-,26-,27-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-1-[[(3S,6S,12S,15R)-12-(2-amino-2-oxoethyl)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-1-[[(3S,6S,12S,15R)-12-(2-amino-2-oxoethyl)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 830.94 g/mol, XLogP of -2.58, 15 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-1-[[(3S,6S,12S,15R)-12-(2-amino-2-oxoethyl)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 137350452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).