(2S,5S)-N-[(3S,4R)-6-[(2S)-2-[(1R,2R,5R)-6-(cyclopropylsulfonylamino)-5-[(4-hydroxyphenyl)methyl]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide

C43H70N4O10S — CID 158022031

About (2S,5S)-N-[(3S,4R)-6-[(2S)-2-[(1R,2R,5R)-6-(cyclopropylsulfonylamino)-5-[(4-hydroxyphenyl)methyl]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-N-[(3S,4R)-6-[(2S)-2-[(1R,2R,5R)-6-(cyclopropylsulfonylamino)-5-[(4-hydroxyphenyl)methyl]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (PubChem CID 158022031) has the molecular formula C43H70N4O10S and a molecular weight of 835.12 g/mol. Its IUPAC name is (2S,5S)-N-[(3S,4R)-6-[(2S)-2-[(1R,2R,5R)-6-(cyclopropylsulfonylamino)-5-[(4-hydroxyphenyl)methyl]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: (2S,5S)-N-[(3S,4R)-6-[(2S)-2-[(1R,2R,5R)-6-(cyclopropylsulfonylamino)-5-[(4-hydroxyphenyl)methyl]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 158022031
• Molecular Formula: C43H70N4O10S
• Molecular Weight: 835.12 g/mol
• Exact Mass: 834.48
• IUPAC Name: (2S,5S)-N-[(3S,4R)-6-[(2S)-2-[(1R,2R,5R)-6-(cyclopropylsulfonylamino)-5-[(4-hydroxyphenyl)methyl]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
• SMILES: CN[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H](C(C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)NS(=O)(=O)C1CC1)OC)C(C)C)C(C)C
• InChI: InChI=1S/C43H70N4O10S/c1-25(2)33(23-36(50)39(44-8)26(3)4)43(53)46(9)40(27(5)6)37(56-10)24-38(51)47-20-12-13-34(47)41(57-11)28(7)35(49)22-30(21-29-14-16-31(48)17-15-29)42(52)45-58(54,55)32-18-19-32/h14-17,25-28,30,32-34,37,39-41,44,48H,12-13,18-24H2,1-11H3,(H,45,52)/t28-,30+,33-,34-,37+,39-,40-,41+/m0/s1
• InChIKey: DFMNDKJPYOOKDY-LWGGKGLSSA-N
• XLogP: 4.12
• TPSA: 188.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.12
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(3S,4R)-6-[(2S)-2-[(1R,2R,5R)-6-(cyclopropylsulfonylamino)-5-[(4-hydroxyphenyl)methyl]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of (2S,5S)-N-[(3S,4R)-6-[(2S)-2-[(1R,2R,5R)-6-(cyclopropylsulfonylamino)-5-[(4-hydroxyphenyl)methyl]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (CID 158022031) is (2S,5S)-N-[(3S,4R)-6-[(2S)-2-[(1R,2R,5R)-6-(cyclopropylsulfonylamino)-5-[(4-hydroxyphenyl)methyl]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for (2S,5S)-N-[(3S,4R)-6-[(2S)-2-[(1R,2R,5R)-6-(cyclopropylsulfonylamino)-5-[(4-hydroxyphenyl)methyl]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for (2S,5S)-N-[(3S,4R)-6-[(2S)-2-[(1R,2R,5R)-6-(cyclopropylsulfonylamino)-5-[(4-hydroxyphenyl)methyl]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide is CN[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H](C(C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)NS(=O)(=O)C1CC1)OC)C(C)C)C(C)C.

What is the InChIKey of (2S,5S)-N-[(3S,4R)-6-[(2S)-2-[(1R,2R,5R)-6-(cyclopropylsulfonylamino)-5-[(4-hydroxyphenyl)methyl]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is DFMNDKJPYOOKDY-LWGGKGLSSA-N. The full InChI is InChI=1S/C43H70N4O10S/c1-25(2)33(23-36(50)39(44-8)26(3)4)43(53)46(9)40(27(5)6)37(56-10)24-38(51)47-20-12-13-34(47)41(57-11)28(7)35(49)22-30(21-29-14-16-31(48)17-15-29)42(52)45-58(54,55)32-18-19-32/h14-17,25-28,30,32-34,37,39-41,44,48H,12-13,18-24H2,1-11H3,(H,45,52)/t28-,30+,33-,34-,37+,39-,40-,41+/m0/s1.

What are the key properties of (2S,5S)-N-[(3S,4R)-6-[(2S)-2-[(1R,2R,5R)-6-(cyclopropylsulfonylamino)-5-[(4-hydroxyphenyl)methyl]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

(2S,5S)-N-[(3S,4R)-6-[(2S)-2-[(1R,2R,5R)-6-(cyclopropylsulfonylamino)-5-[(4-hydroxyphenyl)methyl]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 835.12 g/mol, XLogP of 4.12, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[(3S,4R)-6-[(2S)-2-[(1R,2R,5R)-6-(cyclopropylsulfonylamino)-5-[(4-hydroxyphenyl)methyl]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 158022031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).