(2R)-N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C31H35N3O7 — CID 100547640

IUPAC(2R)-N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)COc2ccc([N+](=O)[O-])c(OC)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C31H35N3O7/c1-39-25-14-8-11-23(17-25)20-33(30(35)21-41-26-15-16-27(34(37)38)29(19-26)40-2)28(18-22-9-4-3-5-10-22)31(36)32-24-12-6-7-13-24/h3-5,8-11,14-17,19,24,28H,6-7,12-13,18,20-21H2,1-2H3,(H,32,36)/t28-/m1/s1
InChIKeyZCWZRQCMUDPSRR-MUUNZHRXSA-N
MW561.64 g/mol
LogP4.69
Rot. Bonds13

About (2R)-N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100547640) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100547640
Molecular FormulaC31H35N3O7
Molecular Weight561.64 g/mol
Exact Mass561.25
IUPAC Name(2R)-N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)COc2ccc([N+](=O)[O-])c(OC)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C31H35N3O7/c1-39-25-14-8-11-23(17-25)20-33(30(35)21-41-26-15-16-27(34(37)38)29(19-26)40-2)28(18-22-9-4-3-5-10-22)31(36)32-24-12-6-7-13-24/h3-5,8-11,14-17,19,24,28H,6-7,12-13,18,20-21H2,1-2H3,(H,32,36)/t28-/m1/s1
InChIKeyZCWZRQCMUDPSRR-MUUNZHRXSA-N
XLogP4.69
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100522687
(2S)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100550118
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100512960
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100611202
2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195398
2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133198465
2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133174630
N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132617235
N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132617484
(2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100546785
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100546776
(2S)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100522114

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 100547640) is (2R)-N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is COc1cccc(CN(C(=O)COc2ccc([N+](=O)[O-])c(OC)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is ZCWZRQCMUDPSRR-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H35N3O7/c1-39-25-14-8-11-23(17-25)20-33(30(35)21-41-26-15-16-27(34(37)38)29(19-26)40-2)28(18-22-9-4-3-5-10-22)31(36)32-24-12-6-7-13-24/h3-5,8-11,14-17,19,24,28H,6-7,12-13,18,20-21H2,1-2H3,(H,32,36)/t28-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 561.64 g/mol, XLogP of 4.69, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100547640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).