(2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid

C34H40N2O10S — CID 10746994

IUPAC(2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
SMILESCOc1ccc(COC(=O)N[C@H](CCCC(=O)N[C@@H](CSCc2ccc(OC)cc2)C(=O)O)C(=O)OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C34H40N2O10S/c1-42-26-13-7-23(8-14-26)19-45-33(40)29(36-34(41)46-20-24-9-15-27(43-2)16-10-24)5-4-6-31(37)35-30(32(38)39)22-47-21-25-11-17-28(44-3)18-12-25/h7-18,29-30H,4-6,19-22H2,1-3H3,(H,35,37)(H,36,41)(H,38,39)/t29-,30+/m1/s1
InChIKeyCCPXQIHEGXYZOL-IHLOFXLRSA-N
MW668.77 g/mol
LogP4.72
Rot. Bonds19

About (2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid

(2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid (PubChem CID 10746994) has the molecular formula C34H40N2O10S and a molecular weight of 668.77 g/mol. Its IUPAC name is (2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
PubChem CID10746994
Molecular FormulaC34H40N2O10S
Molecular Weight668.77 g/mol
Exact Mass668.24
IUPAC Name(2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
SMILESCOc1ccc(COC(=O)N[C@H](CCCC(=O)N[C@@H](CSCc2ccc(OC)cc2)C(=O)O)C(=O)OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C34H40N2O10S/c1-42-26-13-7-23(8-14-26)19-45-33(40)29(36-34(41)46-20-24-9-15-27(43-2)16-10-24)5-4-6-31(37)35-30(32(38)39)22-47-21-25-11-17-28(44-3)18-12-25/h7-18,29-30H,4-6,19-22H2,1-3H3,(H,35,37)(H,36,41)(H,38,39)/t29-,30+/m1/s1
InChIKeyCCPXQIHEGXYZOL-IHLOFXLRSA-N
XLogP4.72
TPSA158.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.77
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-hydroxy-2-[(4-methoxyphenyl)methoxycarbonylamino]propanoic acid
CID 18611397
(4-methoxyphenyl)methyl (2S)-6-[[(2R)-1-[[(2R)-1-benzhydryloxy-1-oxopent-4-yn-2-yl]amino]-3-benzhydrylsulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoate
CID 15060552
(2S)-2-[[(2S)-6-amino-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 102436642
(2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 101003151
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664
(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
CID 71389639
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
(2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 3008170
benzyl (2S)-5-[[(2R)-3-benzylsulfanyl-1-oxo-1-[[2-oxo-2-(2,3,4,5,6-pentachlorophenoxy)ethyl]amino]propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 99653676
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid (CID 10746994) is (2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid is COc1ccc(COC(=O)N[C@H](CCCC(=O)N[C@@H](CSCc2ccc(OC)cc2)C(=O)O)C(=O)OCc2ccc(OC)cc2)cc1.
What is the InChIKey of (2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid?
The InChIKey is CCPXQIHEGXYZOL-IHLOFXLRSA-N. The full InChI is InChI=1S/C34H40N2O10S/c1-42-26-13-7-23(8-14-26)19-45-33(40)29(36-34(41)46-20-24-9-15-27(43-2)16-10-24)5-4-6-31(37)35-30(32(38)39)22-47-21-25-11-17-28(44-3)18-12-25/h7-18,29-30H,4-6,19-22H2,1-3H3,(H,35,37)(H,36,41)(H,38,39)/t29-,30+/m1/s1.
What are the key properties of (2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid?
(2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid has a molecular weight of 668.77 g/mol, XLogP of 4.72, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 10746994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).