(3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

C40H52N6O7S — CID 167095780

About (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

(3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 167095780) has the molecular formula C40H52N6O7S and a molecular weight of 760.96 g/mol. Its IUPAC name is (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
• PubChem CID: 167095780
• Molecular Formula: C40H52N6O7S
• Molecular Weight: 760.96 g/mol
• Exact Mass: 760.36
• IUPAC Name: (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
• SMILES: COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4cc(CCCCCCNC(=O)CC5CCCC5)ncc4S3(=O)=O)c2)cc2nnn(C)c12
• InChI: InChI=1S/C40H52N6O7S/c1-26-14-15-29(33(22-39(48)49)30-19-34-40(36(20-30)52-4)45(3)44-43-34)18-31(26)25-46-24-27(2)53-35-21-32(42-23-37(35)54(46,50)51)13-7-5-6-10-16-41-38(47)17-28-11-8-9-12-28/h14-15,18-21,23,27-28,33H,5-13,16-17,22,24-25H2,1-4H3,(H,41,47)(H,48,49)/t27-,33+/m1/s1
• InChIKey: JBUAHEINPOPVNS-SYBRLPANSA-N
• XLogP: 6.06
• TPSA: 165.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.96
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The IUPAC name of (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (CID 167095780) is (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

What is the SMILES notation for (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The canonical SMILES for (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4cc(CCCCCCNC(=O)CC5CCCC5)ncc4S3(=O)=O)c2)cc2nnn(C)c12.

What is the InChIKey of (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The InChIKey is JBUAHEINPOPVNS-SYBRLPANSA-N. The full InChI is InChI=1S/C40H52N6O7S/c1-26-14-15-29(33(22-39(48)49)30-19-34-40(36(20-30)52-4)45(3)44-43-34)18-31(26)25-46-24-27(2)53-35-21-32(42-23-37(35)54(46,50)51)13-7-5-6-10-16-41-38(47)17-28-11-8-9-12-28/h14-15,18-21,23,27-28,33H,5-13,16-17,22,24-25H2,1-4H3,(H,41,47)(H,48,49)/t27-,33+/m1/s1.

What are the key properties of (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

(3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 760.96 g/mol, XLogP of 6.06, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 167095780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).