ethyl (3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carboxylate

C30H38N4O4 — CID 10625750

IUPACethyl (3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
InChIInChI=1S/C30H38N4O4/c1-4-38-28(37)30(18-21-11-6-5-7-12-21)15-10-16-34(20-30)26(35)25(33-27(36)29(2,3)31)17-22-19-32-24-14-9-8-13-23(22)24/h5-9,11-14,19,25,32H,4,10,15-18,20,31H2,1-3H3,(H,33,36)/t25-,30-/m1/s1
InChIKeyQNGCLIBDFQODIR-FYBSXPHGSA-N
MW518.66 g/mol
LogP3.35
Rot. Bonds9

About ethyl (3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carboxylate

ethyl (3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carboxylate (PubChem CID 10625750) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is ethyl (3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carboxylate
PubChem CID10625750
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC Nameethyl (3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
InChIInChI=1S/C30H38N4O4/c1-4-38-28(37)30(18-21-11-6-5-7-12-21)15-10-16-34(20-30)26(35)25(33-27(36)29(2,3)31)17-22-19-32-24-14-9-8-13-23(22)24/h5-9,11-14,19,25,32H,4,10,15-18,20,31H2,1-3H3,(H,33,36)/t25-,30-/m1/s1
InChIKeyQNGCLIBDFQODIR-FYBSXPHGSA-N
XLogP3.35
TPSA117.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carboxylate (CID 10625750) is ethyl (3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1.
What is the InChIKey of ethyl (3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carboxylate?
The InChIKey is QNGCLIBDFQODIR-FYBSXPHGSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-4-38-28(37)30(18-21-11-6-5-7-12-21)15-10-16-34(20-30)26(35)25(33-27(36)29(2,3)31)17-22-19-32-24-14-9-8-13-23(22)24/h5-9,11-14,19,25,32H,4,10,15-18,20,31H2,1-3H3,(H,33,36)/t25-,30-/m1/s1.
What are the key properties of ethyl (3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carboxylate?
ethyl (3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carboxylate has a molecular weight of 518.66 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carboxylate is sourced from PubChem (CID 10625750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).