(4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide

About (4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide (PubChem CID 514554) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name	(4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide
PubChem CID	514554
Molecular Formula	C28H32N4O4S
Molecular Weight	520.66 g/mol
Exact Mass	520.21
IUPAC Name	(4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide
SMILES	C#CCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc3c2CCN3)CSC1(C)C
InChI	InChI=1S/C28H32N4O4S/c1-4-14-30-26(35)24-28(2,3)37-17-32(24)27(36)23(33)22(16-18-9-6-5-7-10-18)31-25(34)20-11-8-12-21-19(20)13-15-29-21/h1,5-12,22-24,29,33H,13-17H2,2-3H3,(H,30,35)(H,31,34)/t22-,23-,24+/m0/s1
InChIKey	OPIHLOHLVGOKKC-KMDXXIMOSA-N
XLogP	1.79
TPSA	110.77 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide (CID 514554) is (4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide is C#CCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc3c2CCN3)CSC1(C)C.

What is the InChIKey of (4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide?

The InChIKey is OPIHLOHLVGOKKC-KMDXXIMOSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-4-14-30-26(35)24-28(2,3)37-17-32(24)27(36)23(33)22(16-18-9-6-5-7-10-18)31-25(34)20-11-8-12-21-19(20)13-15-29-21/h1,5-12,22-24,29,33H,13-17H2,2-3H3,(H,30,35)(H,31,34)/t22-,23-,24+/m0/s1.

What are the key properties of (4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide?

(4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 520.66 g/mol, XLogP of 1.79, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 514554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).