(2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[imidazol-1-yl-[(2R)-2-(methanesulfonamido)propanoyl]amino]propanoic acid

C26H35N5O9S — CID 54237842

IUPAC(2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[imidazol-1-yl-[(2R)-2-(methanesulfonamido)propanoyl]amino]propanoic acid
SMILESC[C@@H](NS(C)(=O)=O)C(=O)N(C[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O)n1ccnc1
InChIInChI=1S/C26H35N5O9S/c1-17(29-41(2,39)40)22(33)31(30-12-11-27-16-30)15-19(23(34)35)14-26(9-3-4-10-26)25(38)28-21(24(36)37)13-18-5-7-20(32)8-6-18/h5-8,11-12,16-17,19,21,29,32H,3-4,9-10,13-15H2,1-2H3,(H,28,38)(H,34,35)(H,36,37)/t17-,19+,21+/m1/s1
InChIKeyQNVLZZZVCGMXKO-LMNJBCLMSA-N
MW593.66 g/mol
LogP0.45
Rot. Bonds14

About (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[imidazol-1-yl-[(2R)-2-(methanesulfonamido)propanoyl]amino]propanoic acid

(2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[imidazol-1-yl-[(2R)-2-(methanesulfonamido)propanoyl]amino]propanoic acid (PubChem CID 54237842) has the molecular formula C26H35N5O9S and a molecular weight of 593.66 g/mol. Its IUPAC name is (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[imidazol-1-yl-[(2R)-2-(methanesulfonamido)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[imidazol-1-yl-[(2R)-2-(methanesulfonamido)propanoyl]amino]propanoic acid
PubChem CID54237842
Molecular FormulaC26H35N5O9S
Molecular Weight593.66 g/mol
Exact Mass593.22
IUPAC Name(2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[imidazol-1-yl-[(2R)-2-(methanesulfonamido)propanoyl]amino]propanoic acid
SMILESC[C@@H](NS(C)(=O)=O)C(=O)N(C[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O)n1ccnc1
InChIInChI=1S/C26H35N5O9S/c1-17(29-41(2,39)40)22(33)31(30-12-11-27-16-30)15-19(23(34)35)14-26(9-3-4-10-26)25(38)28-21(24(36)37)13-18-5-7-20(32)8-6-18/h5-8,11-12,16-17,19,21,29,32H,3-4,9-10,13-15H2,1-2H3,(H,28,38)(H,34,35)(H,36,37)/t17-,19+,21+/m1/s1
InChIKeyQNVLZZZVCGMXKO-LMNJBCLMSA-N
XLogP0.45
TPSA208.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.66
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[imidazol-1-yl-[(2R)-2-(methanesulfonamido)propanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]propanoic acid
CID 6324648
(2R)-10-amino-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]decanoic acid
CID 54473396
(2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[[(2S)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoic acid
CID 86756336
(2S)-2-[[1-[[hydroxy-[1-[[(2R)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-phenylethyl]phosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70254669
2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-[3-(methanesulfonamido)phenyl]ethyl]carbamoyl]cyclopentyl]propanoic acid
CID 70049482
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 55104944
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid
CID 10196654
(2S)-2-[[1-[(2S)-2-[[[6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3,3-dihydroxypropyl]cyclopentanecarbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 59936678
(2S)-3-(4-hydroxyphenyl)-2-(propan-2-ylsulfonylamino)propanoic acid
CID 61144542
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 69341011

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[imidazol-1-yl-[(2R)-2-(methanesulfonamido)propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[imidazol-1-yl-[(2R)-2-(methanesulfonamido)propanoyl]amino]propanoic acid (CID 54237842) is (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[imidazol-1-yl-[(2R)-2-(methanesulfonamido)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[imidazol-1-yl-[(2R)-2-(methanesulfonamido)propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[imidazol-1-yl-[(2R)-2-(methanesulfonamido)propanoyl]amino]propanoic acid is C[C@@H](NS(C)(=O)=O)C(=O)N(C[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O)n1ccnc1.
What is the InChIKey of (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[imidazol-1-yl-[(2R)-2-(methanesulfonamido)propanoyl]amino]propanoic acid?
The InChIKey is QNVLZZZVCGMXKO-LMNJBCLMSA-N. The full InChI is InChI=1S/C26H35N5O9S/c1-17(29-41(2,39)40)22(33)31(30-12-11-27-16-30)15-19(23(34)35)14-26(9-3-4-10-26)25(38)28-21(24(36)37)13-18-5-7-20(32)8-6-18/h5-8,11-12,16-17,19,21,29,32H,3-4,9-10,13-15H2,1-2H3,(H,28,38)(H,34,35)(H,36,37)/t17-,19+,21+/m1/s1.
What are the key properties of (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[imidazol-1-yl-[(2R)-2-(methanesulfonamido)propanoyl]amino]propanoic acid?
(2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[imidazol-1-yl-[(2R)-2-(methanesulfonamido)propanoyl]amino]propanoic acid has a molecular weight of 593.66 g/mol, XLogP of 0.45, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[imidazol-1-yl-[(2R)-2-(methanesulfonamido)propanoyl]amino]propanoic acid is sourced from PubChem (CID 54237842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).