[(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-oxo-1-phenylbutan-2-yl]-tert-butylcarbamic acid

C37H49N3O6 — CID 57366709

IUPAC[(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-oxo-1-phenylbutan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(O)CN(CC(=O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C)Cc1ccccc1
InChIInChI=1S/C37H49N3O6/c1-36(2,3)40(35(44)45)31(23-28-18-12-8-13-19-28)33(42)26-39(24-29-20-14-9-15-21-29)25-32(41)30(22-27-16-10-7-11-17-27)38-34(43)46-37(4,5)6/h7-21,30-32,41H,22-26H2,1-6H3,(H,38,43)(H,44,45)/t30-,31-,32?/m0/s1
InChIKeyZQIYXDRCHWCOQQ-PZWBPPBVSA-N
MW631.81 g/mol
LogP5.94
Rot. Bonds14

About [(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-oxo-1-phenylbutan-2-yl]-tert-butylcarbamic acid

[(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-oxo-1-phenylbutan-2-yl]-tert-butylcarbamic acid (PubChem CID 57366709) has the molecular formula C37H49N3O6 and a molecular weight of 631.81 g/mol. Its IUPAC name is [(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-oxo-1-phenylbutan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-oxo-1-phenylbutan-2-yl]-tert-butylcarbamic acid
PubChem CID57366709
Molecular FormulaC37H49N3O6
Molecular Weight631.81 g/mol
Exact Mass631.36
IUPAC Name[(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-oxo-1-phenylbutan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(O)CN(CC(=O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C)Cc1ccccc1
InChIInChI=1S/C37H49N3O6/c1-36(2,3)40(35(44)45)31(23-28-18-12-8-13-19-28)33(42)26-39(24-29-20-14-9-15-21-29)25-32(41)30(22-27-16-10-7-11-17-27)38-34(43)46-37(4,5)6/h7-21,30-32,41H,22-26H2,1-6H3,(H,38,43)(H,44,45)/t30-,31-,32?/m0/s1
InChIKeyZQIYXDRCHWCOQQ-PZWBPPBVSA-N
XLogP5.94
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.81
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-oxo-1-phenylbutan-2-yl]-tert-butylcarbamic acid with MolForge

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Related Compounds

tert-butyl N-[(2R,3S)-1-(dibenzylamino)-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57059484
tert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate
CID 163246300
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10813492
2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10327048
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl(prop-2-enyl)amino]-1-phenylbutan-2-yl]carbamate;ethane
CID 91162775
tert-butyl N-[(2S,3R)-4-cyano-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 68888451
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
[(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid
CID 57367540
tert-butyl N-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-1-phenylheptan-2-yl]carbamate
CID 10404599

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-oxo-1-phenylbutan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-oxo-1-phenylbutan-2-yl]-tert-butylcarbamic acid (CID 57366709) is [(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-oxo-1-phenylbutan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-oxo-1-phenylbutan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-oxo-1-phenylbutan-2-yl]-tert-butylcarbamic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(O)CN(CC(=O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C)Cc1ccccc1.
What is the InChIKey of [(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-oxo-1-phenylbutan-2-yl]-tert-butylcarbamic acid?
The InChIKey is ZQIYXDRCHWCOQQ-PZWBPPBVSA-N. The full InChI is InChI=1S/C37H49N3O6/c1-36(2,3)40(35(44)45)31(23-28-18-12-8-13-19-28)33(42)26-39(24-29-20-14-9-15-21-29)25-32(41)30(22-27-16-10-7-11-17-27)38-34(43)46-37(4,5)6/h7-21,30-32,41H,22-26H2,1-6H3,(H,38,43)(H,44,45)/t30-,31-,32?/m0/s1.
What are the key properties of [(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-oxo-1-phenylbutan-2-yl]-tert-butylcarbamic acid?
[(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-oxo-1-phenylbutan-2-yl]-tert-butylcarbamic acid has a molecular weight of 631.81 g/mol, XLogP of 5.94, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-oxo-1-phenylbutan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 57366709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).