(2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[[(2S)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoic acid

C34H46N4O11S — CID 86756336

IUPAC(2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[[(2S)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoic acid
SMILESCS(=O)(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O
InChIInChI=1S/C34H46N4O11S/c1-50(47,48)38-27(11-5-8-18-35-33(46)49-22-24-9-3-2-4-10-24)29(40)36-21-25(30(41)42)20-34(16-6-7-17-34)32(45)37-28(31(43)44)19-23-12-14-26(39)15-13-23/h2-4,9-10,12-15,25,27-28,38-39H,5-8,11,16-22H2,1H3,(H,35,46)(H,36,40)(H,37,45)(H,41,42)(H,43,44)/t25-,27-,28-/m0/s1
InChIKeyZGSYHOTUZQBCQJ-MYKRZTLLSA-N
MW718.83 g/mol
LogP2.29
Rot. Bonds20

About (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[[(2S)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoic acid

(2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[[(2S)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoic acid (PubChem CID 86756336) has the molecular formula C34H46N4O11S and a molecular weight of 718.83 g/mol. Its IUPAC name is (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[[(2S)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[[(2S)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoic acid
PubChem CID86756336
Molecular FormulaC34H46N4O11S
Molecular Weight718.83 g/mol
Exact Mass718.29
IUPAC Name(2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[[(2S)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoic acid
SMILESCS(=O)(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O
InChIInChI=1S/C34H46N4O11S/c1-50(47,48)38-27(11-5-8-18-35-33(46)49-22-24-9-3-2-4-10-24)29(40)36-21-25(30(41)42)20-34(16-6-7-17-34)32(45)37-28(31(43)44)19-23-12-14-26(39)15-13-23/h2-4,9-10,12-15,25,27-28,38-39H,5-8,11,16-22H2,1H3,(H,35,46)(H,36,40)(H,37,45)(H,41,42)(H,43,44)/t25-,27-,28-/m0/s1
InChIKeyZGSYHOTUZQBCQJ-MYKRZTLLSA-N
XLogP2.29
TPSA237.53 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.83
LogP ≤ 52.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[[(2S)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoic 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

(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
(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-[[1-[(2S)-2-[[[6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3,3-dihydroxypropyl]cyclopentanecarbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 59936678
(2R)-10-amino-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]decanoic acid
CID 54473396
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CID 50914012
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
(2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 23652148

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[[(2S)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoic acid?
The IUPAC name of (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) is (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[[(2S)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[[(2S)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[[(2S)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoic acid is CS(=O)(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[[(2S)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoic acid?
The InChIKey is ZGSYHOTUZQBCQJ-MYKRZTLLSA-N. The full InChI is InChI=1S/C34H46N4O11S/c1-50(47,48)38-27(11-5-8-18-35-33(46)49-22-24-9-3-2-4-10-24)29(40)36-21-25(30(41)42)20-34(16-6-7-17-34)32(45)37-28(31(43)44)19-23-12-14-26(39)15-13-23/h2-4,9-10,12-15,25,27-28,38-39H,5-8,11,16-22H2,1H3,(H,35,46)(H,36,40)(H,37,45)(H,41,42)(H,43,44)/t25-,27-,28-/m0/s1.
What are the key properties of (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[[(2S)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoic acid?
(2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[[(2S)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoic acid has a molecular weight of 718.83 g/mol, XLogP of 2.29, 20 rotatable bonds, 7 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-[[(2S)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoic acid is sourced from PubChem (CID 86756336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).