(2S)-2-[(3S)-4-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide

C32H40N4O3 — CID 10208622

IUPAC(2S)-2-[(3S)-4-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
SMILESCNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(Cc2ccc(N(C)C)cc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C32H40N4O3/c1-22(2)18-29-32(39)35(17-16-30(37)36(29)21-23-11-14-27(15-12-23)34(4)5)28(31(38)33-3)20-24-10-13-25-8-6-7-9-26(25)19-24/h6-15,19,22,28-29H,16-18,20-21H2,1-5H3,(H,33,38)/t28-,29-/m0/s1
InChIKeyVHWHPFQFPMRDDY-VMPREFPWSA-N
MW528.70 g/mol
LogP4.24
Rot. Bonds9

About (2S)-2-[(3S)-4-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide

(2S)-2-[(3S)-4-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide (PubChem CID 10208622) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
PubChem CID10208622
Molecular FormulaC32H40N4O3
Molecular Weight528.70 g/mol
Exact Mass528.31
IUPAC Name(2S)-2-[(3S)-4-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
SMILESCNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(Cc2ccc(N(C)C)cc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C32H40N4O3/c1-22(2)18-29-32(39)35(17-16-30(37)36(29)21-23-11-14-27(15-12-23)34(4)5)28(31(38)33-3)20-24-10-13-25-8-6-7-9-26(25)19-24/h6-15,19,22,28-29H,16-18,20-21H2,1-5H3,(H,33,38)/t28-,29-/m0/s1
InChIKeyVHWHPFQFPMRDDY-VMPREFPWSA-N
XLogP4.24
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
The IUPAC name of (2S)-2-[(3S)-4-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide (CID 10208622) is (2S)-2-[(3S)-4-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(3S)-4-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(3S)-4-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide is CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(Cc2ccc(N(C)C)cc2)[C@@H](CC(C)C)C1=O.
What is the InChIKey of (2S)-2-[(3S)-4-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
The InChIKey is VHWHPFQFPMRDDY-VMPREFPWSA-N. The full InChI is InChI=1S/C32H40N4O3/c1-22(2)18-29-32(39)35(17-16-30(37)36(29)21-23-11-14-27(15-12-23)34(4)5)28(31(38)33-3)20-24-10-13-25-8-6-7-9-26(25)19-24/h6-15,19,22,28-29H,16-18,20-21H2,1-5H3,(H,33,38)/t28-,29-/m0/s1.
What are the key properties of (2S)-2-[(3S)-4-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
(2S)-2-[(3S)-4-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide has a molecular weight of 528.70 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-4-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 10208622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).