(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide

C31H35FN4O3 — CID 58737071

IUPAC(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
SMILESCNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CC2CC2)C1=O
InChIInChI=1S/C31H35FN4O3/c1-34-29(37)27(19-22-8-11-23-4-2-3-5-24(23)16-22)35-14-15-36(28(31(35)39)18-21-6-7-21)30(38)26(33)17-20-9-12-25(32)13-10-20/h2-5,8-13,16,21,26-28H,6-7,14-15,17-19,33H2,1H3,(H,34,37)/t26-,27+,28+/m1/s1
InChIKeyMCFWGUDIWBLXKR-PKTNWEFCSA-N
MW530.64 g/mol
LogP3.05
Rot. Bonds9

About (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide

(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide (PubChem CID 58737071) has the molecular formula C31H35FN4O3 and a molecular weight of 530.64 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
PubChem CID58737071
Molecular FormulaC31H35FN4O3
Molecular Weight530.64 g/mol
Exact Mass530.27
IUPAC Name(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
SMILESCNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CC2CC2)C1=O
InChIInChI=1S/C31H35FN4O3/c1-34-29(37)27(19-22-8-11-23-4-2-3-5-24(23)16-22)35-14-15-36(28(31(35)39)18-21-6-7-21)30(38)26(33)17-20-9-12-25(32)13-10-20/h2-5,8-13,16,21,26-28H,6-7,14-15,17-19,33H2,1H3,(H,34,37)/t26-,27+,28+/m1/s1
InChIKeyMCFWGUDIWBLXKR-PKTNWEFCSA-N
XLogP3.05
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
CID 11756364
2-acetamido-N-[1-[2-(3-aminopropyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 22015674
2-[(3S)-4-[2-amino-3-(4-chlorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-(2-fluoroethyl)-3-naphthalen-2-ylpropanamide
CID 87900788
tert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 25130145
(2R)-2-amino-N-[[(3S,5R)-3-[3-(diaminomethylideneamino)propyl]-1-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)propanamide
CID 46897441
(2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide
CID 173187343
4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)piperazin-2-one
CID 141087641
2-[3-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
CID 141087632
N-[3-(4-fluorophenyl)-1-[4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 91256276
methyl (2S)-2-[(3S)-3-methyl-2-oxopiperazin-1-yl]-3-naphthalen-2-ylpropanoate
CID 25132165
N-[1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 91575712
2-[[4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propan-2-ylpiperazin-1-yl]methyl]-3-naphthalen-2-ylpropanamide
CID 91255088

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
The IUPAC name of (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide (CID 58737071) is (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide is CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CC2CC2)C1=O.
What is the InChIKey of (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
The InChIKey is MCFWGUDIWBLXKR-PKTNWEFCSA-N. The full InChI is InChI=1S/C31H35FN4O3/c1-34-29(37)27(19-22-8-11-23-4-2-3-5-24(23)16-22)35-14-15-36(28(31(35)39)18-21-6-7-21)30(38)26(33)17-20-9-12-25(32)13-10-20/h2-5,8-13,16,21,26-28H,6-7,14-15,17-19,33H2,1H3,(H,34,37)/t26-,27+,28+/m1/s1.
What are the key properties of (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide has a molecular weight of 530.64 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 58737071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).