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

C29H37N5O4 — CID 10459315

IUPACethyl 1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccn2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
InChIInChI=1S/C29H37N5O4/c1-4-38-27(37)29(17-21-10-7-8-14-31-21)13-9-15-34(19-29)25(35)24(33-26(36)28(2,3)30)16-20-18-32-23-12-6-5-11-22(20)23/h5-8,10-12,14,18,24,32H,4,9,13,15-17,19,30H2,1-3H3,(H,33,36)/t24-,29?/m1/s1
InChIKeyKLILUHNBPOCFMJ-OEXUWWALSA-N
MW519.65 g/mol
LogP2.74
Rot. Bonds9

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

ethyl 1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylate (PubChem CID 10459315) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is ethyl 1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylate
PubChem CID10459315
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Nameethyl 1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccn2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
InChIInChI=1S/C29H37N5O4/c1-4-38-27(37)29(17-21-10-7-8-14-31-21)13-9-15-34(19-29)25(35)24(33-26(36)28(2,3)30)16-20-18-32-23-12-6-5-11-22(20)23/h5-8,10-12,14,18,24,32H,4,9,13,15-17,19,30H2,1-3H3,(H,33,36)/t24-,29?/m1/s1
InChIKeyKLILUHNBPOCFMJ-OEXUWWALSA-N
XLogP2.74
TPSA130.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylate (CID 10459315) is ethyl 1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccn2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1.
What is the InChIKey of ethyl 1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylate?
The InChIKey is KLILUHNBPOCFMJ-OEXUWWALSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-4-38-27(37)29(17-21-10-7-8-14-31-21)13-9-15-34(19-29)25(35)24(33-26(36)28(2,3)30)16-20-18-32-23-12-6-5-11-22(20)23/h5-8,10-12,14,18,24,32H,4,9,13,15-17,19,30H2,1-3H3,(H,33,36)/t24-,29?/m1/s1.
What are the key properties of ethyl 1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylate?
ethyl 1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylate has a molecular weight of 519.65 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylate is sourced from PubChem (CID 10459315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).