(3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide

C30H39N5O3 — CID 10553921

IUPAC(3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
InChIInChI=1S/C30H39N5O3/c1-4-32-28(38)30(18-21-11-6-5-7-12-21)15-10-16-35(20-30)26(36)25(34-27(37)29(2,3)31)17-22-19-33-24-14-9-8-13-23(22)24/h5-9,11-14,19,25,33H,4,10,15-18,20,31H2,1-3H3,(H,32,38)(H,34,37)/t25-,30+/m1/s1
InChIKeyZVVWWWVWXXPEKK-RNAHPLFWSA-N
MW517.67 g/mol
LogP2.92
Rot. Bonds9

About (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide

(3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide (PubChem CID 10553921) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide
PubChem CID10553921
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC Name(3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
InChIInChI=1S/C30H39N5O3/c1-4-32-28(38)30(18-21-11-6-5-7-12-21)15-10-16-35(20-30)26(36)25(34-27(37)29(2,3)31)17-22-19-33-24-14-9-8-13-23(22)24/h5-9,11-14,19,25,33H,4,10,15-18,20,31H2,1-3H3,(H,32,38)(H,34,37)/t25-,30+/m1/s1
InChIKeyZVVWWWVWXXPEKK-RNAHPLFWSA-N
XLogP2.92
TPSA120.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide (CID 10553921) is (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide is CCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1.
What is the InChIKey of (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide?
The InChIKey is ZVVWWWVWXXPEKK-RNAHPLFWSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-4-32-28(38)30(18-21-11-6-5-7-12-21)15-10-16-35(20-30)26(36)25(34-27(37)29(2,3)31)17-22-19-33-24-14-9-8-13-23(22)24/h5-9,11-14,19,25,33H,4,10,15-18,20,31H2,1-3H3,(H,32,38)(H,34,37)/t25-,30+/m1/s1.
What are the key properties of (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide?
(3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide has a molecular weight of 517.67 g/mol, XLogP of 2.92, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide is sourced from PubChem (CID 10553921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).