N-[3-[(3R,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-11-[[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-nitrosohexanoyl]amino]undecanamide

C40H63N5O9S — CID 163764702

About N-[3-[(3R,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-11-[[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-nitrosohexanoyl]amino]undecanamide

N-[3-[(3R,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-11-[[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-nitrosohexanoyl]amino]undecanamide (PubChem CID 163764702) has the molecular formula C40H63N5O9S and a molecular weight of 790.04 g/mol. Its IUPAC name is N-[3-[(3R,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-11-[[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-nitrosohexanoyl]amino]undecanamide.

Molecular Properties

• Compound Name: N-[3-[(3R,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-11-[[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-nitrosohexanoyl]amino]undecanamide
• PubChem CID: 163764702
• Molecular Formula: C40H63N5O9S
• Molecular Weight: 790.04 g/mol
• Exact Mass: 789.43
• IUPAC Name: N-[3-[(3R,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-11-[[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-nitrosohexanoyl]amino]undecanamide
• SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2cccc(NC(=O)CCCCCCCCCCNC(=O)[C@@H](N=O)[C@H](O)[C@@H](O)[C@H](O)CO)c2)N1
• InChI: InChI=1S/C40H63N5O9S/c1-5-7-22-40(6-2)27-55(53,54)33-21-20-30(45(3)4)25-31(33)35(43-40)28-17-16-18-29(24-28)42-34(48)19-14-12-10-8-9-11-13-15-23-41-39(51)36(44-52)38(50)37(49)32(47)26-46/h16-18,20-21,24-25,32,35-38,43,46-47,49-50H,5-15,19,22-23,26-27H2,1-4H3,(H,41,51)(H,42,48)/t32-,35+,36+,37+,38+,40-/m1/s1
• InChIKey: MBGAYSVWQRGTQH-RIYXPBDBSA-N
• XLogP: 4.33
• TPSA: 217.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.04
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-11-[[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-nitrosohexanoyl]amino]undecanamide?

The IUPAC name of N-[3-[(3R,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-11-[[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-nitrosohexanoyl]amino]undecanamide (CID 163764702) is N-[3-[(3R,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-11-[[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-nitrosohexanoyl]amino]undecanamide.

What is the SMILES notation for N-[3-[(3R,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-11-[[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-nitrosohexanoyl]amino]undecanamide?

The canonical SMILES for N-[3-[(3R,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-11-[[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-nitrosohexanoyl]amino]undecanamide is CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2cccc(NC(=O)CCCCCCCCCCNC(=O)[C@@H](N=O)[C@H](O)[C@@H](O)[C@H](O)CO)c2)N1.

What is the InChIKey of N-[3-[(3R,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-11-[[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-nitrosohexanoyl]amino]undecanamide?

The InChIKey is MBGAYSVWQRGTQH-RIYXPBDBSA-N. The full InChI is InChI=1S/C40H63N5O9S/c1-5-7-22-40(6-2)27-55(53,54)33-21-20-30(45(3)4)25-31(33)35(43-40)28-17-16-18-29(24-28)42-34(48)19-14-12-10-8-9-11-13-15-23-41-39(51)36(44-52)38(50)37(49)32(47)26-46/h16-18,20-21,24-25,32,35-38,43,46-47,49-50H,5-15,19,22-23,26-27H2,1-4H3,(H,41,51)(H,42,48)/t32-,35+,36+,37+,38+,40-/m1/s1.

What are the key properties of N-[3-[(3R,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-11-[[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-nitrosohexanoyl]amino]undecanamide?

N-[3-[(3R,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-11-[[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-nitrosohexanoyl]amino]undecanamide has a molecular weight of 790.04 g/mol, XLogP of 4.33, 24 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3R,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-11-[[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-nitrosohexanoyl]amino]undecanamide is sourced from PubChem (CID 163764702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).