(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoic acid

C35H38N4O8 — CID 102124712

IUPAC(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cn(C(=O)[C@H](C)NC(=O)OCc2ccccc2)c2ccccc12)C(=O)O
InChIInChI=1S/C35H38N4O8/c1-22(2)30(38-35(45)47-21-25-14-8-5-9-15-25)31(40)37-28(33(42)43)18-26-19-39(29-17-11-10-16-27(26)29)32(41)23(3)36-34(44)46-20-24-12-6-4-7-13-24/h4-17,19,22-23,28,30H,18,20-21H2,1-3H3,(H,36,44)(H,37,40)(H,38,45)(H,42,43)/t23-,28-,30-/m0/s1
InChIKeyKPZBBIONJIVQGN-TVHSXNCYSA-N
MW642.71 g/mol
LogP4.66
Rot. Bonds13

About (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoic acid

(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoic acid (PubChem CID 102124712) has the molecular formula C35H38N4O8 and a molecular weight of 642.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoic acid
PubChem CID102124712
Molecular FormulaC35H38N4O8
Molecular Weight642.71 g/mol
Exact Mass642.27
IUPAC Name(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cn(C(=O)[C@H](C)NC(=O)OCc2ccccc2)c2ccccc12)C(=O)O
InChIInChI=1S/C35H38N4O8/c1-22(2)30(38-35(45)47-21-25-14-8-5-9-15-25)31(40)37-28(33(42)43)18-26-19-39(29-17-11-10-16-27(26)29)32(41)23(3)36-34(44)46-20-24-12-6-4-7-13-24/h4-17,19,22-23,28,30H,18,20-21H2,1-3H3,(H,36,44)(H,37,40)(H,38,45)(H,42,43)/t23-,28-,30-/m0/s1
InChIKeyKPZBBIONJIVQGN-TVHSXNCYSA-N
XLogP4.66
TPSA165.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.71
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188264
(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188262
tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate
CID 59360980
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate
CID 71567175
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
ethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid
CID 91531655
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexanoic acid
CID 10737503
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 132552390
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 86308239
benzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 67600346

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoic acid (CID 102124712) is (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoic acid is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cn(C(=O)[C@H](C)NC(=O)OCc2ccccc2)c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoic acid?
The InChIKey is KPZBBIONJIVQGN-TVHSXNCYSA-N. The full InChI is InChI=1S/C35H38N4O8/c1-22(2)30(38-35(45)47-21-25-14-8-5-9-15-25)31(40)37-28(33(42)43)18-26-19-39(29-17-11-10-16-27(26)29)32(41)23(3)36-34(44)46-20-24-12-6-4-7-13-24/h4-17,19,22-23,28,30H,18,20-21H2,1-3H3,(H,36,44)(H,37,40)(H,38,45)(H,42,43)/t23-,28-,30-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoic acid?
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoic acid has a molecular weight of 642.71 g/mol, XLogP of 4.66, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 102124712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).