ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)piperidine-3-carboxylate

C27H35N5O4S — CID 10369574

IUPACethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2cscn2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
InChIInChI=1S/C27H35N5O4S/c1-4-36-25(35)27(13-19-15-37-17-30-19)10-7-11-32(16-27)23(33)22(31-24(34)26(2,3)28)12-18-14-29-21-9-6-5-8-20(18)21/h5-6,8-9,14-15,17,22,29H,4,7,10-13,16,28H2,1-3H3,(H,31,34)/t22-,27+/m1/s1
InChIKeyOBEWNICYLBRJEM-AMGIVPHBSA-N
MW525.68 g/mol
LogP2.80
Rot. Bonds9

About ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)piperidine-3-carboxylate

ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)piperidine-3-carboxylate (PubChem CID 10369574) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)piperidine-3-carboxylate
PubChem CID10369574
Molecular FormulaC27H35N5O4S
Molecular Weight525.68 g/mol
Exact Mass525.24
IUPAC Nameethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2cscn2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
InChIInChI=1S/C27H35N5O4S/c1-4-36-25(35)27(13-19-15-37-17-30-19)10-7-11-32(16-27)23(33)22(31-24(34)26(2,3)28)12-18-14-29-21-9-6-5-8-20(18)21/h5-6,8-9,14-15,17,22,29H,4,7,10-13,16,28H2,1-3H3,(H,31,34)/t22-,27+/m1/s1
InChIKeyOBEWNICYLBRJEM-AMGIVPHBSA-N
XLogP2.80
TPSA130.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)piperidine-3-carboxylate (CID 10369574) is ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2cscn2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1.
What is the InChIKey of ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)piperidine-3-carboxylate?
The InChIKey is OBEWNICYLBRJEM-AMGIVPHBSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-4-36-25(35)27(13-19-15-37-17-30-19)10-7-11-32(16-27)23(33)22(31-24(34)26(2,3)28)12-18-14-29-21-9-6-5-8-20(18)21/h5-6,8-9,14-15,17,22,29H,4,7,10-13,16,28H2,1-3H3,(H,31,34)/t22-,27+/m1/s1.
What are the key properties of ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)piperidine-3-carboxylate?
ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)piperidine-3-carboxylate has a molecular weight of 525.68 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)piperidine-3-carboxylate is sourced from PubChem (CID 10369574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).