N-[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide

C40H66N6O9S — CID 123473795

About N-[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide

N-[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 123473795) has the molecular formula C40H66N6O9S and a molecular weight of 807.07 g/mol. Its IUPAC name is N-[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: N-[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide
• PubChem CID: 123473795
• Molecular Formula: C40H66N6O9S
• Molecular Weight: 807.07 g/mol
• Exact Mass: 806.46
• IUPAC Name: N-[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)C(C)NC(=O)C(NC)C(C)C
• InChI: InChI=1S/C40H66N6O9S/c1-11-25(4)35(45(8)40(51)27(6)42-39(50)34(41-7)24(2)3)32(54-9)23-33(47)46-21-15-18-31(46)36(55-10)26(5)37(48)43-30(22-28-16-13-12-14-17-28)38(49)44-56(52,53)29-19-20-29/h12-14,16-17,24-27,29-32,34-36,41H,11,15,18-23H2,1-10H3,(H,42,50)(H,43,48)(H,44,49)
• InChIKey: HKNMHWNLXIJCAD-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 192.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	807.07
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide?

The IUPAC name of N-[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 123473795) is N-[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide.

What is the SMILES notation for N-[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide?

The canonical SMILES for N-[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)C(C)NC(=O)C(NC)C(C)C.

What is the InChIKey of N-[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide?

The InChIKey is HKNMHWNLXIJCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66N6O9S/c1-11-25(4)35(45(8)40(51)27(6)42-39(50)34(41-7)24(2)3)32(54-9)23-33(47)46-21-15-18-31(46)36(55-10)26(5)37(48)43-30(22-28-16-13-12-14-17-28)38(49)44-56(52,53)29-19-20-29/h12-14,16-17,24-27,29-32,34-36,41H,11,15,18-23H2,1-10H3,(H,42,50)(H,43,48)(H,44,49).

What are the key properties of N-[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide?

N-[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 807.07 g/mol, XLogP of 1.99, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 123473795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).