(2R,5S)-N-[(3-aminophenyl)methyl]-2-methyl-7-[(2S)-2-methylpiperidin-1-yl]-4,7-dioxo-5-(3-phenylpropanoylamino)heptanamide

C30H40N4O4 — CID 159021390

IUPAC(2R,5S)-N-[(3-aminophenyl)methyl]-2-methyl-7-[(2S)-2-methylpiperidin-1-yl]-4,7-dioxo-5-(3-phenylpropanoylamino)heptanamide
SMILESC[C@H](CC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc(N)c1
InChIInChI=1S/C30H40N4O4/c1-21(30(38)32-20-24-12-8-13-25(31)18-24)17-27(35)26(19-29(37)34-16-7-6-9-22(34)2)33-28(36)15-14-23-10-4-3-5-11-23/h3-5,8,10-13,18,21-22,26H,6-7,9,14-17,19-20,31H2,1-2H3,(H,32,38)(H,33,36)/t21-,22+,26+/m1/s1
InChIKeyJTTBBCYOQKXBTQ-UFPGJGBJSA-N
MW520.67 g/mol
LogP3.39
Rot. Bonds12

About (2R,5S)-N-[(3-aminophenyl)methyl]-2-methyl-7-[(2S)-2-methylpiperidin-1-yl]-4,7-dioxo-5-(3-phenylpropanoylamino)heptanamide

(2R,5S)-N-[(3-aminophenyl)methyl]-2-methyl-7-[(2S)-2-methylpiperidin-1-yl]-4,7-dioxo-5-(3-phenylpropanoylamino)heptanamide (PubChem CID 159021390) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is (2R,5S)-N-[(3-aminophenyl)methyl]-2-methyl-7-[(2S)-2-methylpiperidin-1-yl]-4,7-dioxo-5-(3-phenylpropanoylamino)heptanamide.

Molecular Properties

Compound Name(2R,5S)-N-[(3-aminophenyl)methyl]-2-methyl-7-[(2S)-2-methylpiperidin-1-yl]-4,7-dioxo-5-(3-phenylpropanoylamino)heptanamide
PubChem CID159021390
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name(2R,5S)-N-[(3-aminophenyl)methyl]-2-methyl-7-[(2S)-2-methylpiperidin-1-yl]-4,7-dioxo-5-(3-phenylpropanoylamino)heptanamide
SMILESC[C@H](CC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc(N)c1
InChIInChI=1S/C30H40N4O4/c1-21(30(38)32-20-24-12-8-13-25(31)18-24)17-27(35)26(19-29(37)34-16-7-6-9-22(34)2)33-28(36)15-14-23-10-4-3-5-11-23/h3-5,8,10-13,18,21-22,26H,6-7,9,14-17,19-20,31H2,1-2H3,(H,32,38)(H,33,36)/t21-,22+,26+/m1/s1
InChIKeyJTTBBCYOQKXBTQ-UFPGJGBJSA-N
XLogP3.39
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[(3-aminophenyl)methyl]-2-methyl-7-[(2S)-2-methylpiperidin-1-yl]-4,7-dioxo-5-(3-phenylpropanoylamino)heptanamide?
The IUPAC name of (2R,5S)-N-[(3-aminophenyl)methyl]-2-methyl-7-[(2S)-2-methylpiperidin-1-yl]-4,7-dioxo-5-(3-phenylpropanoylamino)heptanamide (CID 159021390) is (2R,5S)-N-[(3-aminophenyl)methyl]-2-methyl-7-[(2S)-2-methylpiperidin-1-yl]-4,7-dioxo-5-(3-phenylpropanoylamino)heptanamide.
What is the SMILES notation for (2R,5S)-N-[(3-aminophenyl)methyl]-2-methyl-7-[(2S)-2-methylpiperidin-1-yl]-4,7-dioxo-5-(3-phenylpropanoylamino)heptanamide?
The canonical SMILES for (2R,5S)-N-[(3-aminophenyl)methyl]-2-methyl-7-[(2S)-2-methylpiperidin-1-yl]-4,7-dioxo-5-(3-phenylpropanoylamino)heptanamide is C[C@H](CC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc(N)c1.
What is the InChIKey of (2R,5S)-N-[(3-aminophenyl)methyl]-2-methyl-7-[(2S)-2-methylpiperidin-1-yl]-4,7-dioxo-5-(3-phenylpropanoylamino)heptanamide?
The InChIKey is JTTBBCYOQKXBTQ-UFPGJGBJSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-21(30(38)32-20-24-12-8-13-25(31)18-24)17-27(35)26(19-29(37)34-16-7-6-9-22(34)2)33-28(36)15-14-23-10-4-3-5-11-23/h3-5,8,10-13,18,21-22,26H,6-7,9,14-17,19-20,31H2,1-2H3,(H,32,38)(H,33,36)/t21-,22+,26+/m1/s1.
What are the key properties of (2R,5S)-N-[(3-aminophenyl)methyl]-2-methyl-7-[(2S)-2-methylpiperidin-1-yl]-4,7-dioxo-5-(3-phenylpropanoylamino)heptanamide?
(2R,5S)-N-[(3-aminophenyl)methyl]-2-methyl-7-[(2S)-2-methylpiperidin-1-yl]-4,7-dioxo-5-(3-phenylpropanoylamino)heptanamide has a molecular weight of 520.67 g/mol, XLogP of 3.39, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-[(3-aminophenyl)methyl]-2-methyl-7-[(2S)-2-methylpiperidin-1-yl]-4,7-dioxo-5-(3-phenylpropanoylamino)heptanamide is sourced from PubChem (CID 159021390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).