5-[4-[1-[[(2S)-2-[[(2S)-2-[(4-bromophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-2-methoxy-5-nitrophenoxy]pentanoic acid

C40H52BrN5O12S — CID 10581587

IUPAC5-[4-[1-[[(2S)-2-[[(2S)-2-[(4-bromophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-2-methoxy-5-nitrophenoxy]pentanoic acid
SMILESCOc1cc(C(C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NS(=O)(=O)c2ccc(Br)cc2)c([N+](=O)[O-])cc1OCCCCC(=O)O
InChIInChI=1S/C40H52BrN5O12S/c1-26(30-24-34(56-5)35(25-33(30)46(52)53)57-22-12-10-16-36(47)48)43-38(50)32(23-27-13-7-6-8-14-27)44-37(49)31(15-9-11-21-42-39(51)58-40(2,3)4)45-59(54,55)29-19-17-28(41)18-20-29/h6-8,13-14,17-20,24-26,31-32,45H,9-12,15-16,21-23H2,1-5H3,(H,42,51)(H,43,50)(H,44,49)(H,47,48)/t26?,31-,32-/m0/s1
InChIKeySQHNXYACGJUTPT-WHFXQFFYSA-N
MW906.85 g/mol
LogP5.95
Rot. Bonds23

About 5-[4-[1-[[(2S)-2-[[(2S)-2-[(4-bromophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-2-methoxy-5-nitrophenoxy]pentanoic acid

5-[4-[1-[[(2S)-2-[[(2S)-2-[(4-bromophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-2-methoxy-5-nitrophenoxy]pentanoic acid (PubChem CID 10581587) has the molecular formula C40H52BrN5O12S and a molecular weight of 906.85 g/mol. Its IUPAC name is 5-[4-[1-[[(2S)-2-[[(2S)-2-[(4-bromophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-2-methoxy-5-nitrophenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[4-[1-[[(2S)-2-[[(2S)-2-[(4-bromophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-2-methoxy-5-nitrophenoxy]pentanoic acid
PubChem CID10581587
Molecular FormulaC40H52BrN5O12S
Molecular Weight906.85 g/mol
Exact Mass905.25
IUPAC Name5-[4-[1-[[(2S)-2-[[(2S)-2-[(4-bromophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-2-methoxy-5-nitrophenoxy]pentanoic acid
SMILESCOc1cc(C(C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NS(=O)(=O)c2ccc(Br)cc2)c([N+](=O)[O-])cc1OCCCCC(=O)O
InChIInChI=1S/C40H52BrN5O12S/c1-26(30-24-34(56-5)35(25-33(30)46(52)53)57-22-12-10-16-36(47)48)43-38(50)32(23-27-13-7-6-8-14-27)44-37(49)31(15-9-11-21-42-39(51)58-40(2,3)4)45-59(54,55)29-19-17-28(41)18-20-29/h6-8,13-14,17-20,24-26,31-32,45H,9-12,15-16,21-23H2,1-5H3,(H,42,51)(H,43,50)(H,44,49)(H,47,48)/t26?,31-,32-/m0/s1
InChIKeySQHNXYACGJUTPT-WHFXQFFYSA-N
XLogP5.95
TPSA241.60 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.85
LogP ≤ 55.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[4-[1-[[(2S)-2-[[(2S)-2-[(4-bromophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-2-methoxy-5-nitrophenoxy]pentanoic acid with MolForge

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Related Compounds

(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 99945696
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 94864304
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 92645904
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 92645902
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14523309
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10416675
tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 178167964
(2R)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94860886
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 11764995
(2R)-2-(benzenesulfonamido)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 92645937
(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 3013735

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[[(2S)-2-[[(2S)-2-[(4-bromophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-2-methoxy-5-nitrophenoxy]pentanoic acid?
The IUPAC name of 5-[4-[1-[[(2S)-2-[[(2S)-2-[(4-bromophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-2-methoxy-5-nitrophenoxy]pentanoic acid (CID 10581587) is 5-[4-[1-[[(2S)-2-[[(2S)-2-[(4-bromophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-2-methoxy-5-nitrophenoxy]pentanoic acid.
What is the SMILES notation for 5-[4-[1-[[(2S)-2-[[(2S)-2-[(4-bromophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-2-methoxy-5-nitrophenoxy]pentanoic acid?
The canonical SMILES for 5-[4-[1-[[(2S)-2-[[(2S)-2-[(4-bromophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-2-methoxy-5-nitrophenoxy]pentanoic acid is COc1cc(C(C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NS(=O)(=O)c2ccc(Br)cc2)c([N+](=O)[O-])cc1OCCCCC(=O)O.
What is the InChIKey of 5-[4-[1-[[(2S)-2-[[(2S)-2-[(4-bromophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-2-methoxy-5-nitrophenoxy]pentanoic acid?
The InChIKey is SQHNXYACGJUTPT-WHFXQFFYSA-N. The full InChI is InChI=1S/C40H52BrN5O12S/c1-26(30-24-34(56-5)35(25-33(30)46(52)53)57-22-12-10-16-36(47)48)43-38(50)32(23-27-13-7-6-8-14-27)44-37(49)31(15-9-11-21-42-39(51)58-40(2,3)4)45-59(54,55)29-19-17-28(41)18-20-29/h6-8,13-14,17-20,24-26,31-32,45H,9-12,15-16,21-23H2,1-5H3,(H,42,51)(H,43,50)(H,44,49)(H,47,48)/t26?,31-,32-/m0/s1.
What are the key properties of 5-[4-[1-[[(2S)-2-[[(2S)-2-[(4-bromophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-2-methoxy-5-nitrophenoxy]pentanoic acid?
5-[4-[1-[[(2S)-2-[[(2S)-2-[(4-bromophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-2-methoxy-5-nitrophenoxy]pentanoic acid has a molecular weight of 906.85 g/mol, XLogP of 5.95, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[[(2S)-2-[[(2S)-2-[(4-bromophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-2-methoxy-5-nitrophenoxy]pentanoic acid is sourced from PubChem (CID 10581587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).