(2S)-2-[[(2R)-2-[[2-[(5-benzylsulfanyl-3-butyl-3-ethyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide

C35H44N4O7S2 — CID 87768025

About (2S)-2-[[(2R)-2-[[2-[(5-benzylsulfanyl-3-butyl-3-ethyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide

(2S)-2-[[(2R)-2-[[2-[(5-benzylsulfanyl-3-butyl-3-ethyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide (PubChem CID 87768025) has the molecular formula C35H44N4O7S2 and a molecular weight of 696.89 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[2-[(5-benzylsulfanyl-3-butyl-3-ethyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[2-[(5-benzylsulfanyl-3-butyl-3-ethyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide
• PubChem CID: 87768025
• Molecular Formula: C35H44N4O7S2
• Molecular Weight: 696.89 g/mol
• Exact Mass: 696.27
• IUPAC Name: (2S)-2-[[(2R)-2-[[2-[(5-benzylsulfanyl-3-butyl-3-ethyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide
• SMILES: CCCCC1(CC)CN(SCc2ccccc2)c2ccc(OCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(N)=O)c3ccccc3)cc2S(=O)(=O)C1
• InChI: InChI=1S/C35H44N4O7S2/c1-3-5-18-35(4-2)23-39(47-22-25-12-8-6-9-13-25)29-17-16-27(19-30(29)48(44,45)24-35)46-21-31(41)38-32(26-14-10-7-11-15-26)34(43)37-28(20-40)33(36)42/h6-17,19,28,32,40H,3-5,18,20-24H2,1-2H3,(H2,36,42)(H,37,43)(H,38,41)/t28-,32+,35?/m0/s1
• InChIKey: QQKYKJPLEGVNHA-ROGKXOOXSA-N
• XLogP: 3.91
• TPSA: 168.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.89
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[2-[(5-benzylsulfanyl-3-butyl-3-ethyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide?

The IUPAC name of (2S)-2-[[(2R)-2-[[2-[(5-benzylsulfanyl-3-butyl-3-ethyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide (CID 87768025) is (2S)-2-[[(2R)-2-[[2-[(5-benzylsulfanyl-3-butyl-3-ethyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[2-[(5-benzylsulfanyl-3-butyl-3-ethyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-[[2-[(5-benzylsulfanyl-3-butyl-3-ethyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide is CCCCC1(CC)CN(SCc2ccccc2)c2ccc(OCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(N)=O)c3ccccc3)cc2S(=O)(=O)C1.

What is the InChIKey of (2S)-2-[[(2R)-2-[[2-[(5-benzylsulfanyl-3-butyl-3-ethyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide?

The InChIKey is QQKYKJPLEGVNHA-ROGKXOOXSA-N. The full InChI is InChI=1S/C35H44N4O7S2/c1-3-5-18-35(4-2)23-39(47-22-25-12-8-6-9-13-25)29-17-16-27(19-30(29)48(44,45)24-35)46-21-31(41)38-32(26-14-10-7-11-15-26)34(43)37-28(20-40)33(36)42/h6-17,19,28,32,40H,3-5,18,20-24H2,1-2H3,(H2,36,42)(H,37,43)(H,38,41)/t28-,32+,35?/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[2-[(5-benzylsulfanyl-3-butyl-3-ethyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide?

(2S)-2-[[(2R)-2-[[2-[(5-benzylsulfanyl-3-butyl-3-ethyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide has a molecular weight of 696.89 g/mol, XLogP of 3.91, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[2-[(5-benzylsulfanyl-3-butyl-3-ethyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide is sourced from PubChem (CID 87768025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).