(2S)-N-[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]-4-methyl-2-(4-phenylbutanoylamino)pentanamide

C30H40N2O4 — CID 56629694

IUPAC(2S)-N-[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]-4-methyl-2-(4-phenylbutanoylamino)pentanamide
SMILESCC(C)C[C@H](NC(=O)CCCc1ccccc1)C(=O)N[C@@H](C(C)C)C(O)C1C(=O)C1c1ccccc1
InChIInChI=1S/C30H40N2O4/c1-19(2)18-23(31-24(33)17-11-14-21-12-7-5-8-13-21)30(36)32-27(20(3)4)29(35)26-25(28(26)34)22-15-9-6-10-16-22/h5-10,12-13,15-16,19-20,23,25-27,29,35H,11,14,17-18H2,1-4H3,(H,31,33)(H,32,36)/t23-,25?,26?,27-,29?/m0/s1
InChIKeyQRMKLXOUKVRODX-RJXKATDJSA-N
MW492.66 g/mol
LogP4.02
Rot. Bonds13

About (2S)-N-[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]-4-methyl-2-(4-phenylbutanoylamino)pentanamide

(2S)-N-[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]-4-methyl-2-(4-phenylbutanoylamino)pentanamide (PubChem CID 56629694) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is (2S)-N-[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]-4-methyl-2-(4-phenylbutanoylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]-4-methyl-2-(4-phenylbutanoylamino)pentanamide
PubChem CID56629694
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name(2S)-N-[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]-4-methyl-2-(4-phenylbutanoylamino)pentanamide
SMILESCC(C)C[C@H](NC(=O)CCCc1ccccc1)C(=O)N[C@@H](C(C)C)C(O)C1C(=O)C1c1ccccc1
InChIInChI=1S/C30H40N2O4/c1-19(2)18-23(31-24(33)17-11-14-21-12-7-5-8-13-21)30(36)32-27(20(3)4)29(35)26-25(28(26)34)22-15-9-6-10-16-22/h5-10,12-13,15-16,19-20,23,25-27,29,35H,11,14,17-18H2,1-4H3,(H,31,33)(H,32,36)/t23-,25?,26?,27-,29?/m0/s1
InChIKeyQRMKLXOUKVRODX-RJXKATDJSA-N
XLogP4.02
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide
CID 56634715
N-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 56618388
(2S)-N,4-dimethyl-2-(4-phenylbutanoylamino)pentanamide
CID 71457400
N-(2,6-dimethyl-3-oxoheptan-4-yl)-4-phenylbutanamide
CID 169190270
methyl N-[(2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]carbamate
CID 57294781
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
2-(hexanoylamino)-4-methyl-N-(2-phenylethyl)pentanamide
CID 70967784
(2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 67478486
N-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide
CID 91417454
N-(1-cyano-2-methylpropyl)-4-phenylbutanamide
CID 63930626
[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
CID 3850789
(2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 102330813

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]-4-methyl-2-(4-phenylbutanoylamino)pentanamide?
The IUPAC name of (2S)-N-[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]-4-methyl-2-(4-phenylbutanoylamino)pentanamide (CID 56629694) is (2S)-N-[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]-4-methyl-2-(4-phenylbutanoylamino)pentanamide.
What is the SMILES notation for (2S)-N-[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]-4-methyl-2-(4-phenylbutanoylamino)pentanamide?
The canonical SMILES for (2S)-N-[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]-4-methyl-2-(4-phenylbutanoylamino)pentanamide is CC(C)C[C@H](NC(=O)CCCc1ccccc1)C(=O)N[C@@H](C(C)C)C(O)C1C(=O)C1c1ccccc1.
What is the InChIKey of (2S)-N-[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]-4-methyl-2-(4-phenylbutanoylamino)pentanamide?
The InChIKey is QRMKLXOUKVRODX-RJXKATDJSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-19(2)18-23(31-24(33)17-11-14-21-12-7-5-8-13-21)30(36)32-27(20(3)4)29(35)26-25(28(26)34)22-15-9-6-10-16-22/h5-10,12-13,15-16,19-20,23,25-27,29,35H,11,14,17-18H2,1-4H3,(H,31,33)(H,32,36)/t23-,25?,26?,27-,29?/m0/s1.
What are the key properties of (2S)-N-[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]-4-methyl-2-(4-phenylbutanoylamino)pentanamide?
(2S)-N-[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]-4-methyl-2-(4-phenylbutanoylamino)pentanamide has a molecular weight of 492.66 g/mol, XLogP of 4.02, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]-4-methyl-2-(4-phenylbutanoylamino)pentanamide is sourced from PubChem (CID 56629694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).