(2S)-2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide

C35H40N4O7S2 — CID 69116492

About (2S)-2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide

(2S)-2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide (PubChem CID 69116492) has the molecular formula C35H40N4O7S2 and a molecular weight of 692.86 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide
• PubChem CID: 69116492
• Molecular Formula: C35H40N4O7S2
• Molecular Weight: 692.86 g/mol
• Exact Mass: 692.23
• IUPAC Name: (2S)-2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide
• SMILES: CCCCC1(CC)C(=O)Sc2cc(OCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(N)=O)c3ccccc3)c(SC)cc2N(c2ccccc2)C1=O
• InChI: InChI=1S/C35H40N4O7S2/c1-4-6-17-35(5-2)33(44)39(23-15-11-8-12-16-23)25-18-28(47-3)26(19-27(25)48-34(35)45)46-21-29(41)38-30(22-13-9-7-10-14-22)32(43)37-24(20-40)31(36)42/h7-16,18-19,24,30,40H,4-6,17,20-21H2,1-3H3,(H2,36,42)(H,37,43)(H,38,41)/t24-,30+,35?/m0/s1
• InChIKey: ZTFNCKHFBLMLNY-MCJXSQLVSA-N
• XLogP: 4.49
• TPSA: 168.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.86
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide?

The IUPAC name of (2S)-2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide (CID 69116492) is (2S)-2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide is CCCCC1(CC)C(=O)Sc2cc(OCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(N)=O)c3ccccc3)c(SC)cc2N(c2ccccc2)C1=O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide?

The InChIKey is ZTFNCKHFBLMLNY-MCJXSQLVSA-N. The full InChI is InChI=1S/C35H40N4O7S2/c1-4-6-17-35(5-2)33(44)39(23-15-11-8-12-16-23)25-18-28(47-3)26(19-27(25)48-34(35)45)46-21-29(41)38-30(22-13-9-7-10-14-22)32(43)37-24(20-40)31(36)42/h7-16,18-19,24,30,40H,4-6,17,20-21H2,1-3H3,(H2,36,42)(H,37,43)(H,38,41)/t24-,30+,35?/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide?

(2S)-2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide has a molecular weight of 692.86 g/mol, XLogP of 4.49, 15 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-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide is sourced from PubChem (CID 69116492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).