1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-3-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]urea

C33H52N4O7S — CID 163916444

About 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-3-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]urea

1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-3-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]urea (PubChem CID 163916444) has the molecular formula C33H52N4O7S and a molecular weight of 648.87 g/mol. Its IUPAC name is 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-3-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]urea.

Molecular Properties

• Compound Name: 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-3-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]urea
• PubChem CID: 163916444
• Molecular Formula: C33H52N4O7S
• Molecular Weight: 648.87 g/mol
• Exact Mass: 648.36
• IUPAC Name: 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-3-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]urea
• SMILES: CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)NC[C@H](O)[C@@H](C)[C@H](O)[C@H](O)CO)c2)N1
• InChI: InChI=1S/C33H52N4O7S/c1-6-8-15-33(16-9-7-2)21-45(43,44)29-14-13-25(37(4)5)18-26(29)30(36-33)23-11-10-12-24(17-23)35-32(42)34-19-27(39)22(3)31(41)28(40)20-38/h10-14,17-18,22,27-28,30-31,36,38-41H,6-9,15-16,19-21H2,1-5H3,(H2,34,35,42)/t22-,27+,28-,30-,31+/m1/s1
• InChIKey: QWRBKUTXTUJPAK-SHQUAMPASA-N
• XLogP: 3.17
• TPSA: 171.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.87
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-3-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]urea?

The IUPAC name of 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-3-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]urea (CID 163916444) is 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-3-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]urea.

What is the SMILES notation for 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-3-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]urea?

The canonical SMILES for 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-3-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]urea is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)NC[C@H](O)[C@@H](C)[C@H](O)[C@H](O)CO)c2)N1.

What is the InChIKey of 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-3-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]urea?

The InChIKey is QWRBKUTXTUJPAK-SHQUAMPASA-N. The full InChI is InChI=1S/C33H52N4O7S/c1-6-8-15-33(16-9-7-2)21-45(43,44)29-14-13-25(37(4)5)18-26(29)30(36-33)23-11-10-12-24(17-23)35-32(42)34-19-27(39)22(3)31(41)28(40)20-38/h10-14,17-18,22,27-28,30-31,36,38-41H,6-9,15-16,19-21H2,1-5H3,(H2,34,35,42)/t22-,27+,28-,30-,31+/m1/s1.

What are the key properties of 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-3-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]urea?

1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-3-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]urea has a molecular weight of 648.87 g/mol, XLogP of 3.17, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-3-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]urea is sourced from PubChem (CID 163916444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).