(2S)-2-[[1-[[hydroxy-[1-[[(2R)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-phenylethyl]phosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C39H51N4O11PS — CID 70254669

IUPAC(2S)-2-[[1-[[hydroxy-[1-[[(2R)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-phenylethyl]phosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCS(=O)(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)P(=O)(O)CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1
InChIInChI=1S/C39H51N4O11PS/c1-56(52,53)43-32(16-8-11-23-40-38(49)54-26-30-14-6-3-7-15-30)35(45)42-34(25-28-12-4-2-5-13-28)55(50,51)27-39(21-9-10-22-39)37(48)41-33(36(46)47)24-29-17-19-31(44)20-18-29/h2-7,12-15,17-20,32-34,43-44H,8-11,16,21-27H2,1H3,(H,40,49)(H,41,48)(H,42,45)(H,46,47)(H,50,51)/t32-,33+,34?/m1/s1
InChIKeyVWTFLMFEZKGFTJ-KQANOFOUSA-N
MW814.89 g/mol
LogP4.03
Rot. Bonds21

About (2S)-2-[[1-[[hydroxy-[1-[[(2R)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-phenylethyl]phosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[1-[[hydroxy-[1-[[(2R)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-phenylethyl]phosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 70254669) has the molecular formula C39H51N4O11PS and a molecular weight of 814.89 g/mol. Its IUPAC name is (2S)-2-[[1-[[hydroxy-[1-[[(2R)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-phenylethyl]phosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[[hydroxy-[1-[[(2R)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-phenylethyl]phosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID70254669
Molecular FormulaC39H51N4O11PS
Molecular Weight814.89 g/mol
Exact Mass814.30
IUPAC Name(2S)-2-[[1-[[hydroxy-[1-[[(2R)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-phenylethyl]phosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCS(=O)(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)P(=O)(O)CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1
InChIInChI=1S/C39H51N4O11PS/c1-56(52,53)43-32(16-8-11-23-40-38(49)54-26-30-14-6-3-7-15-30)35(45)42-34(25-28-12-4-2-5-13-28)55(50,51)27-39(21-9-10-22-39)37(48)41-33(36(46)47)24-29-17-19-31(44)20-18-29/h2-7,12-15,17-20,32-34,43-44H,8-11,16,21-27H2,1H3,(H,40,49)(H,41,48)(H,42,45)(H,46,47)(H,50,51)/t32-,33+,34?/m1/s1
InChIKeyVWTFLMFEZKGFTJ-KQANOFOUSA-N
XLogP4.03
TPSA237.53 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.89
LogP ≤ 54.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[1-[[hydroxy-[1-[[(2R)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-phenylethyl]phosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

(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-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]propanoic acid
CID 6324648
2-[[1-[[[(1R)-1-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;N-[(2R)-8-phenyloctan-2-yl]-3-sulfanylpropanamide
CID 91447890
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
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
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CID 50914012
(2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 23652148
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454
(4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 58915993
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[[hydroxy-[1-[[(2R)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-phenylethyl]phosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (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) is (2S)-2-[[1-[[hydroxy-[1-[[(2R)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-phenylethyl]phosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[1-[[hydroxy-[1-[[(2R)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-phenylethyl]phosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[1-[[hydroxy-[1-[[(2R)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-phenylethyl]phosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CS(=O)(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)P(=O)(O)CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1.
What is the InChIKey of (2S)-2-[[1-[[hydroxy-[1-[[(2R)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-phenylethyl]phosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is VWTFLMFEZKGFTJ-KQANOFOUSA-N. The full InChI is InChI=1S/C39H51N4O11PS/c1-56(52,53)43-32(16-8-11-23-40-38(49)54-26-30-14-6-3-7-15-30)35(45)42-34(25-28-12-4-2-5-13-28)55(50,51)27-39(21-9-10-22-39)37(48)41-33(36(46)47)24-29-17-19-31(44)20-18-29/h2-7,12-15,17-20,32-34,43-44H,8-11,16,21-27H2,1H3,(H,40,49)(H,41,48)(H,42,45)(H,46,47)(H,50,51)/t32-,33+,34?/m1/s1.
What are the key properties of (2S)-2-[[1-[[hydroxy-[1-[[(2R)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-phenylethyl]phosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[1-[[hydroxy-[1-[[(2R)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-phenylethyl]phosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 814.89 g/mol, XLogP of 4.03, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[[hydroxy-[1-[[(2R)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-phenylethyl]phosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 70254669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).