(2S)-2-[[4-[[(2R,5S)-2,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoic acid

C34H47N3O8 — CID 159808439

IUPAC(2S)-2-[[4-[[(2R,5S)-2,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)Nc1ccc(COC(=O)N(C)[C@H](C(=O)O)C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C34H47N3O8/c1-21(2)27(36-31(42)45-33(4,5)6)26(38)19-22(3)29(39)35-25-17-15-23(16-18-25)20-44-32(43)37(9)28(30(40)41)34(7,8)24-13-11-10-12-14-24/h10-18,21-22,27-28H,19-20H2,1-9H3,(H,35,39)(H,36,42)(H,40,41)/t22-,27+,28-/m1/s1
InChIKeyNKRXMANBGLAPFF-KKVCJECGSA-N
MW625.76 g/mol
LogP5.77
Rot. Bonds13

About (2S)-2-[[4-[[(2R,5S)-2,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoic acid

(2S)-2-[[4-[[(2R,5S)-2,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoic acid (PubChem CID 159808439) has the molecular formula C34H47N3O8 and a molecular weight of 625.76 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2R,5S)-2,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2R,5S)-2,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoic acid
PubChem CID159808439
Molecular FormulaC34H47N3O8
Molecular Weight625.76 g/mol
Exact Mass625.34
IUPAC Name(2S)-2-[[4-[[(2R,5S)-2,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)Nc1ccc(COC(=O)N(C)[C@H](C(=O)O)C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C34H47N3O8/c1-21(2)27(36-31(42)45-33(4,5)6)26(38)19-22(3)29(39)35-25-17-15-23(16-18-25)20-44-32(43)37(9)28(30(40)41)34(7,8)24-13-11-10-12-14-24/h10-18,21-22,27-28H,19-20H2,1-9H3,(H,35,39)(H,36,42)(H,40,41)/t22-,27+,28-/m1/s1
InChIKeyNKRXMANBGLAPFF-KKVCJECGSA-N
XLogP5.77
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.76
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-[[(2R,5S)-2,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoate
CID 165007276
ditert-butyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate
CID 137496183
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid
CID 175214177
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate
CID 58650477
tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 2218191
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid
CID 175009272
tert-butyl N-[(E,3S,6R)-9-(4-methoxyanilino)-2-methyl-4,9-dioxo-6-(2-phenylethyl)non-7-en-3-yl]carbamate
CID 161205632
tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate
CID 140601736
tert-butyl N-[1-[butan-2-yl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041599

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2R,5S)-2,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2R,5S)-2,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoic acid (CID 159808439) is (2S)-2-[[4-[[(2R,5S)-2,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2R,5S)-2,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2R,5S)-2,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)Nc1ccc(COC(=O)N(C)[C@H](C(=O)O)C(C)(C)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[4-[[(2R,5S)-2,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoic acid?
The InChIKey is NKRXMANBGLAPFF-KKVCJECGSA-N. The full InChI is InChI=1S/C34H47N3O8/c1-21(2)27(36-31(42)45-33(4,5)6)26(38)19-22(3)29(39)35-25-17-15-23(16-18-25)20-44-32(43)37(9)28(30(40)41)34(7,8)24-13-11-10-12-14-24/h10-18,21-22,27-28H,19-20H2,1-9H3,(H,35,39)(H,36,42)(H,40,41)/t22-,27+,28-/m1/s1.
What are the key properties of (2S)-2-[[4-[[(2R,5S)-2,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoic acid?
(2S)-2-[[4-[[(2R,5S)-2,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoic acid has a molecular weight of 625.76 g/mol, XLogP of 5.77, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2R,5S)-2,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoic acid is sourced from PubChem (CID 159808439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).