(2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(benzylsulfonylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

C37H63N5O8S — CID 118937248

About (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(benzylsulfonylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

(2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(benzylsulfonylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 118937248) has the molecular formula C37H63N5O8S and a molecular weight of 738.01 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(benzylsulfonylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(benzylsulfonylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• PubChem CID: 118937248
• Molecular Formula: C37H63N5O8S
• Molecular Weight: 738.01 g/mol
• Exact Mass: 737.44
• IUPAC Name: (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(benzylsulfonylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• SMILES: CC[C@H](C)[C@@H]([C@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NS(=O)(=O)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C37H63N5O8S/c1-12-25(6)33(41(9)37(46)32(24(4)5)39-36(45)31(38-8)23(2)3)29(49-10)21-30(43)42-20-16-19-28(42)34(50-11)26(7)35(44)40-51(47,48)22-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-29,31-34,38H,12,16,19-22H2,1-11H3,(H,39,45)(H,40,44)/t25-,26+,28-,29-,31-,32-,33-,34+/m0/s1
• InChIKey: MIZYUPWNXOOYOF-DBAAZKAFSA-N
• XLogP: 2.94
• TPSA: 163.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.01
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(benzylsulfonylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(benzylsulfonylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 118937248) is (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(benzylsulfonylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(benzylsulfonylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(benzylsulfonylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is CC[C@H](C)[C@@H]([C@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NS(=O)(=O)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(benzylsulfonylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The InChIKey is MIZYUPWNXOOYOF-DBAAZKAFSA-N. The full InChI is InChI=1S/C37H63N5O8S/c1-12-25(6)33(41(9)37(46)32(24(4)5)39-36(45)31(38-8)23(2)3)29(49-10)21-30(43)42-20-16-19-28(42)34(50-11)26(7)35(44)40-51(47,48)22-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-29,31-34,38H,12,16,19-22H2,1-11H3,(H,39,45)(H,40,44)/t25-,26+,28-,29-,31-,32-,33-,34+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(benzylsulfonylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

(2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(benzylsulfonylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 738.01 g/mol, XLogP of 2.94, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(benzylsulfonylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 118937248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).