(2R,4R)-2-benzyl-5-(1,1-dioxo-1-benzothiophen-2-yl)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide

C29H29NO5S — CID 10207386

About (2R,4R)-2-benzyl-5-(1,1-dioxo-1-benzothiophen-2-yl)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide

(2R,4R)-2-benzyl-5-(1,1-dioxo-1-benzothiophen-2-yl)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide (PubChem CID 10207386) has the molecular formula C29H29NO5S and a molecular weight of 503.62 g/mol. Its IUPAC name is (2R,4R)-2-benzyl-5-(1,1-dioxo-1-benzothiophen-2-yl)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide.

Molecular Properties

• Compound Name: (2R,4R)-2-benzyl-5-(1,1-dioxo-1-benzothiophen-2-yl)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
• PubChem CID: 10207386
• Molecular Formula: C29H29NO5S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.18
• IUPAC Name: (2R,4R)-2-benzyl-5-(1,1-dioxo-1-benzothiophen-2-yl)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
• SMILES: O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@@H](O)CC1=Cc2ccccc2S1(=O)=O
• InChI: InChI=1S/C29H29NO5S/c31-23(18-24-16-21-11-5-7-13-27(21)36(24,34)35)15-22(14-19-8-2-1-3-9-19)29(33)30-28-25-12-6-4-10-20(25)17-26(28)32/h1-13,16,22-23,26,28,31-32H,14-15,17-18H2,(H,30,33)/t22-,23-,26-,28+/m1/s1
• InChIKey: MTTLUUNKAUZOCB-ZROLIBMPSA-N
• XLogP: 3.59
• TPSA: 103.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-benzyl-5-(1,1-dioxo-1-benzothiophen-2-yl)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?

The IUPAC name of (2R,4R)-2-benzyl-5-(1,1-dioxo-1-benzothiophen-2-yl)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide (CID 10207386) is (2R,4R)-2-benzyl-5-(1,1-dioxo-1-benzothiophen-2-yl)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide.

What is the SMILES notation for (2R,4R)-2-benzyl-5-(1,1-dioxo-1-benzothiophen-2-yl)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?

The canonical SMILES for (2R,4R)-2-benzyl-5-(1,1-dioxo-1-benzothiophen-2-yl)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide is O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@@H](O)CC1=Cc2ccccc2S1(=O)=O.

What is the InChIKey of (2R,4R)-2-benzyl-5-(1,1-dioxo-1-benzothiophen-2-yl)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?

The InChIKey is MTTLUUNKAUZOCB-ZROLIBMPSA-N. The full InChI is InChI=1S/C29H29NO5S/c31-23(18-24-16-21-11-5-7-13-27(21)36(24,34)35)15-22(14-19-8-2-1-3-9-19)29(33)30-28-25-12-6-4-10-20(25)17-26(28)32/h1-13,16,22-23,26,28,31-32H,14-15,17-18H2,(H,30,33)/t22-,23-,26-,28+/m1/s1.

What are the key properties of (2R,4R)-2-benzyl-5-(1,1-dioxo-1-benzothiophen-2-yl)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?

(2R,4R)-2-benzyl-5-(1,1-dioxo-1-benzothiophen-2-yl)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide has a molecular weight of 503.62 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-benzyl-5-(1,1-dioxo-1-benzothiophen-2-yl)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide is sourced from PubChem (CID 10207386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).