N-[(1R)-1-[3-[(4R)-2-methyl-4-[[2-(oxan-4-yl)acetyl]amino]-3-oxo-4-phenylbutyl]phenyl]-2-oxopropyl]cyclopropanecarboxamide

C31H38N2O5 — CID 146518938

IUPACN-[(1R)-1-[3-[(4R)-2-methyl-4-[[2-(oxan-4-yl)acetyl]amino]-3-oxo-4-phenylbutyl]phenyl]-2-oxopropyl]cyclopropanecarboxamide
SMILESCC(=O)[C@H](NC(=O)C1CC1)c1cccc(CC(C)C(=O)[C@H](NC(=O)CC2CCOCC2)c2ccccc2)c1
InChIInChI=1S/C31H38N2O5/c1-20(17-23-7-6-10-26(18-23)28(21(2)34)33-31(37)25-11-12-25)30(36)29(24-8-4-3-5-9-24)32-27(35)19-22-13-15-38-16-14-22/h3-10,18,20,22,25,28-29H,11-17,19H2,1-2H3,(H,32,35)(H,33,37)/t20?,28-,29+/m0/s1
InChIKeyRRIQJLLNIDKJFA-XZAYMCHPSA-N
MW518.65 g/mol
LogP4.26
Rot. Bonds12

About N-[(1R)-1-[3-[(4R)-2-methyl-4-[[2-(oxan-4-yl)acetyl]amino]-3-oxo-4-phenylbutyl]phenyl]-2-oxopropyl]cyclopropanecarboxamide

N-[(1R)-1-[3-[(4R)-2-methyl-4-[[2-(oxan-4-yl)acetyl]amino]-3-oxo-4-phenylbutyl]phenyl]-2-oxopropyl]cyclopropanecarboxamide (PubChem CID 146518938) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is N-[(1R)-1-[3-[(4R)-2-methyl-4-[[2-(oxan-4-yl)acetyl]amino]-3-oxo-4-phenylbutyl]phenyl]-2-oxopropyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-[(4R)-2-methyl-4-[[2-(oxan-4-yl)acetyl]amino]-3-oxo-4-phenylbutyl]phenyl]-2-oxopropyl]cyclopropanecarboxamide
PubChem CID146518938
Molecular FormulaC31H38N2O5
Molecular Weight518.65 g/mol
Exact Mass518.28
IUPAC NameN-[(1R)-1-[3-[(4R)-2-methyl-4-[[2-(oxan-4-yl)acetyl]amino]-3-oxo-4-phenylbutyl]phenyl]-2-oxopropyl]cyclopropanecarboxamide
SMILESCC(=O)[C@H](NC(=O)C1CC1)c1cccc(CC(C)C(=O)[C@H](NC(=O)CC2CCOCC2)c2ccccc2)c1
InChIInChI=1S/C31H38N2O5/c1-20(17-23-7-6-10-26(18-23)28(21(2)34)33-31(37)25-11-12-25)30(36)29(24-8-4-3-5-9-24)32-27(35)19-22-13-15-38-16-14-22/h3-10,18,20,22,25,28-29H,11-17,19H2,1-2H3,(H,32,35)(H,33,37)/t20?,28-,29+/m0/s1
InChIKeyRRIQJLLNIDKJFA-XZAYMCHPSA-N
XLogP4.26
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[(4R)-2-methyl-4-[[2-(oxan-4-yl)acetyl]amino]-3-oxo-4-phenylbutyl]phenyl]-2-oxopropyl]cyclopropanecarboxamide?
The IUPAC name of N-[(1R)-1-[3-[(4R)-2-methyl-4-[[2-(oxan-4-yl)acetyl]amino]-3-oxo-4-phenylbutyl]phenyl]-2-oxopropyl]cyclopropanecarboxamide (CID 146518938) is N-[(1R)-1-[3-[(4R)-2-methyl-4-[[2-(oxan-4-yl)acetyl]amino]-3-oxo-4-phenylbutyl]phenyl]-2-oxopropyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(1R)-1-[3-[(4R)-2-methyl-4-[[2-(oxan-4-yl)acetyl]amino]-3-oxo-4-phenylbutyl]phenyl]-2-oxopropyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(1R)-1-[3-[(4R)-2-methyl-4-[[2-(oxan-4-yl)acetyl]amino]-3-oxo-4-phenylbutyl]phenyl]-2-oxopropyl]cyclopropanecarboxamide is CC(=O)[C@H](NC(=O)C1CC1)c1cccc(CC(C)C(=O)[C@H](NC(=O)CC2CCOCC2)c2ccccc2)c1.
What is the InChIKey of N-[(1R)-1-[3-[(4R)-2-methyl-4-[[2-(oxan-4-yl)acetyl]amino]-3-oxo-4-phenylbutyl]phenyl]-2-oxopropyl]cyclopropanecarboxamide?
The InChIKey is RRIQJLLNIDKJFA-XZAYMCHPSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-20(17-23-7-6-10-26(18-23)28(21(2)34)33-31(37)25-11-12-25)30(36)29(24-8-4-3-5-9-24)32-27(35)19-22-13-15-38-16-14-22/h3-10,18,20,22,25,28-29H,11-17,19H2,1-2H3,(H,32,35)(H,33,37)/t20?,28-,29+/m0/s1.
What are the key properties of N-[(1R)-1-[3-[(4R)-2-methyl-4-[[2-(oxan-4-yl)acetyl]amino]-3-oxo-4-phenylbutyl]phenyl]-2-oxopropyl]cyclopropanecarboxamide?
N-[(1R)-1-[3-[(4R)-2-methyl-4-[[2-(oxan-4-yl)acetyl]amino]-3-oxo-4-phenylbutyl]phenyl]-2-oxopropyl]cyclopropanecarboxamide has a molecular weight of 518.65 g/mol, XLogP of 4.26, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-[(4R)-2-methyl-4-[[2-(oxan-4-yl)acetyl]amino]-3-oxo-4-phenylbutyl]phenyl]-2-oxopropyl]cyclopropanecarboxamide is sourced from PubChem (CID 146518938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).