(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

C34H39N3O7S — CID 44588302

About (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 44588302) has the molecular formula C34H39N3O7S and a molecular weight of 633.77 g/mol. Its IUPAC name is (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• PubChem CID: 44588302
• Molecular Formula: C34H39N3O7S
• Molecular Weight: 633.77 g/mol
• Exact Mass: 633.25
• IUPAC Name: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• SMILES: CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2ccc(CO)cc2)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
• InChI: InChI=1S/C34H39N3O7S/c1-34(2)31(32(42)36-29-25-11-7-6-10-23(25)17-27(29)39)37(20-45-34)33(43)30(41)26(16-21-8-4-3-5-9-21)35-28(40)19-44-24-14-12-22(18-38)13-15-24/h3-15,26-27,29-31,38-39,41H,16-20H2,1-2H3,(H,35,40)(H,36,42)/t26-,27+,29-,30-,31+/m0/s1
• InChIKey: RJJNWINGYKEUKL-VFCPCCRCSA-N
• XLogP: 2.10
• TPSA: 148.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.77
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (CID 44588302) is (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2ccc(CO)cc2)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O.

What is the InChIKey of (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The InChIKey is RJJNWINGYKEUKL-VFCPCCRCSA-N. The full InChI is InChI=1S/C34H39N3O7S/c1-34(2)31(32(42)36-29-25-11-7-6-10-23(25)17-27(29)39)37(20-45-34)33(43)30(41)26(16-21-8-4-3-5-9-21)35-28(40)19-44-24-14-12-22(18-38)13-15-24/h3-15,26-27,29-31,38-39,41H,16-20H2,1-2H3,(H,35,40)(H,36,42)/t26-,27+,29-,30-,31+/m0/s1.

What are the key properties of (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 633.77 g/mol, XLogP of 2.10, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 44588302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).