(4R,7S,10R)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethyl-7-[(4-nitrophenyl)methyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carboxylic acid

C26H31N5O8S2 — CID 15659197

IUPAC(4R,7S,10R)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethyl-7-[(4-nitrophenyl)methyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carboxylic acid
SMILESCC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H]1C(=O)O
InChIInChI=1S/C26H31N5O8S2/c1-26(2)21(25(36)37)30-23(34)19(12-15-3-7-16(8-4-15)31(38)39)28-24(35)20(13-40-41-26)29-22(33)18(27)11-14-5-9-17(32)10-6-14/h3-10,18-21,32H,11-13,27H2,1-2H3,(H,28,35)(H,29,33)(H,30,34)(H,36,37)/t18-,19-,20-,21+/m0/s1
InChIKeyBPHSABZCJLJRST-XSDIEEQYSA-N
MW605.70 g/mol
LogP1.13
Rot. Bonds8

About (4R,7S,10R)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethyl-7-[(4-nitrophenyl)methyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carboxylic acid

(4R,7S,10R)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethyl-7-[(4-nitrophenyl)methyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carboxylic acid (PubChem CID 15659197) has the molecular formula C26H31N5O8S2 and a molecular weight of 605.70 g/mol. Its IUPAC name is (4R,7S,10R)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethyl-7-[(4-nitrophenyl)methyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carboxylic acid.

Molecular Properties

Compound Name(4R,7S,10R)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethyl-7-[(4-nitrophenyl)methyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carboxylic acid
PubChem CID15659197
Molecular FormulaC26H31N5O8S2
Molecular Weight605.70 g/mol
Exact Mass605.16
IUPAC Name(4R,7S,10R)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethyl-7-[(4-nitrophenyl)methyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carboxylic acid
SMILESCC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H]1C(=O)O
InChIInChI=1S/C26H31N5O8S2/c1-26(2)21(25(36)37)30-23(34)19(12-15-3-7-16(8-4-15)31(38)39)28-24(35)20(13-40-41-26)29-22(33)18(27)11-14-5-9-17(32)10-6-14/h3-10,18-21,32H,11-13,27H2,1-2H3,(H,28,35)(H,29,33)(H,30,34)(H,36,37)/t18-,19-,20-,21+/m0/s1
InChIKeyBPHSABZCJLJRST-XSDIEEQYSA-N
XLogP1.13
TPSA213.99 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 51.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,7S,10R)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethyl-7-[(4-nitrophenyl)methyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carboxylic acid 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

H-Tyr-c[cys-Gly-Phe(p-NO2)-cys]NH2
CID 44439948
Dhp-c[D-Cys-Gly-Phe(pNO2)-D-Cys]NH2
CID 44415281
10-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7-benzyl-3,3-dimethyl-6,9-dioxo-1,2-dithia-5,8-diaza-cycloundecane-4-carboxylic acid
CID 44285718
Me-Tyr-Gly-Gly-D-Phe(4-NO2)-Leu-Arg-N(Me)Arg-Leu-NHEt
CID 44306951
Me-Tyr-Gly-Gly-Phe(4-NO2)-Leu-Arg-Arg-Leu-NH2
CID 44307183
H-Tyr(2,6-diMe)-Cys(1)-Gly-Phe(4-NO2)-D-Cys(1)-NH2
CID 44393900
2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 44560860
(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-19,19-diethyl-16-[(4-nitrophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
CID 71449189
H-Tyr-D-Pen(1)-Gly-Phe-Cys(1)-OH
CID 73347170
13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7-benzyl-3,3-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carboxylic acid
CID 73348491
13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7-benzyl-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carboxylic acid
CID 73356123
H-Tyr-D-Cys(1)-Gly-Phe-Pen(1)-OH
CID 73356124

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10R)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethyl-7-[(4-nitrophenyl)methyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carboxylic acid?
The IUPAC name of (4R,7S,10R)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethyl-7-[(4-nitrophenyl)methyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carboxylic acid (CID 15659197) is (4R,7S,10R)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethyl-7-[(4-nitrophenyl)methyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carboxylic acid.
What is the SMILES notation for (4R,7S,10R)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethyl-7-[(4-nitrophenyl)methyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carboxylic acid?
The canonical SMILES for (4R,7S,10R)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethyl-7-[(4-nitrophenyl)methyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carboxylic acid is CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H]1C(=O)O.
What is the InChIKey of (4R,7S,10R)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethyl-7-[(4-nitrophenyl)methyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carboxylic acid?
The InChIKey is BPHSABZCJLJRST-XSDIEEQYSA-N. The full InChI is InChI=1S/C26H31N5O8S2/c1-26(2)21(25(36)37)30-23(34)19(12-15-3-7-16(8-4-15)31(38)39)28-24(35)20(13-40-41-26)29-22(33)18(27)11-14-5-9-17(32)10-6-14/h3-10,18-21,32H,11-13,27H2,1-2H3,(H,28,35)(H,29,33)(H,30,34)(H,36,37)/t18-,19-,20-,21+/m0/s1.
What are the key properties of (4R,7S,10R)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethyl-7-[(4-nitrophenyl)methyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carboxylic acid?
(4R,7S,10R)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethyl-7-[(4-nitrophenyl)methyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carboxylic acid has a molecular weight of 605.70 g/mol, XLogP of 1.13, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,10R)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethyl-7-[(4-nitrophenyl)methyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carboxylic acid is sourced from PubChem (CID 15659197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).