(2R,3S,4R,5R)-N-[5-[(3S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]-2,3,4,5,6-pentahydroxyhexanamide

C30H47N3O8S — CID 163946976

About (2R,3S,4R,5R)-N-[5-[(3S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]-2,3,4,5,6-pentahydroxyhexanamide

(2R,3S,4R,5R)-N-[5-[(3S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 163946976) has the molecular formula C30H47N3O8S and a molecular weight of 609.79 g/mol. Its IUPAC name is (2R,3S,4R,5R)-N-[5-[(3S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-N-[5-[(3S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]-2,3,4,5,6-pentahydroxyhexanamide
• PubChem CID: 163946976
• Molecular Formula: C30H47N3O8S
• Molecular Weight: 609.79 g/mol
• Exact Mass: 609.31
• IUPAC Name: (2R,3S,4R,5R)-N-[5-[(3S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]-2,3,4,5,6-pentahydroxyhexanamide
• SMILES: CCCC[C@@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](C2(C)C=CC=C(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C2)N1
• InChI: InChI=1S/C30H47N3O8S/c1-6-8-14-30(7-2)18-42(40,41)23-12-11-20(33(4)5)15-21(23)27(32-30)29(3)13-9-10-19(16-29)31-28(39)26(38)25(37)24(36)22(35)17-34/h9-13,15,22,24-27,32,34-38H,6-8,14,16-18H2,1-5H3,(H,31,39)/t22-,24-,25+,26-,27-,29?,30+/m1/s1
• InChIKey: RVYQXEZREKFCOJ-WMWMRNGASA-N
• XLogP: 0.91
• TPSA: 179.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.79
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-N-[5-[(3S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]-2,3,4,5,6-pentahydroxyhexanamide?

The IUPAC name of (2R,3S,4R,5R)-N-[5-[(3S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]-2,3,4,5,6-pentahydroxyhexanamide (CID 163946976) is (2R,3S,4R,5R)-N-[5-[(3S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]-2,3,4,5,6-pentahydroxyhexanamide.

What is the SMILES notation for (2R,3S,4R,5R)-N-[5-[(3S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]-2,3,4,5,6-pentahydroxyhexanamide?

The canonical SMILES for (2R,3S,4R,5R)-N-[5-[(3S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]-2,3,4,5,6-pentahydroxyhexanamide is CCCC[C@@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](C2(C)C=CC=C(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C2)N1.

What is the InChIKey of (2R,3S,4R,5R)-N-[5-[(3S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]-2,3,4,5,6-pentahydroxyhexanamide?

The InChIKey is RVYQXEZREKFCOJ-WMWMRNGASA-N. The full InChI is InChI=1S/C30H47N3O8S/c1-6-8-14-30(7-2)18-42(40,41)23-12-11-20(33(4)5)15-21(23)27(32-30)29(3)13-9-10-19(16-29)31-28(39)26(38)25(37)24(36)22(35)17-34/h9-13,15,22,24-27,32,34-38H,6-8,14,16-18H2,1-5H3,(H,31,39)/t22-,24-,25+,26-,27-,29?,30+/m1/s1.

What are the key properties of (2R,3S,4R,5R)-N-[5-[(3S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]-2,3,4,5,6-pentahydroxyhexanamide?

(2R,3S,4R,5R)-N-[5-[(3S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 609.79 g/mol, XLogP of 0.91, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-N-[5-[(3S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 163946976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).