(2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

C40H68N6O8S — CID 118937255

About (2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

(2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 118937255) has the molecular formula C40H68N6O8S and a molecular weight of 793.09 g/mol. Its IUPAC name is (2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• PubChem CID: 118937255
• Molecular Formula: C40H68N6O8S
• Molecular Weight: 793.09 g/mol
• Exact Mass: 792.48
• IUPAC Name: (2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• 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)c1ccc(C2(N)CC2)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C40H68N6O8S/c1-13-26(6)35(45(10)39(50)33(24(2)3)42-38(49)34(25(4)5)44(8)9)31(53-11)23-32(47)46-22-14-15-30(46)36(54-12)27(7)37(48)43-55(51,52)29-18-16-28(17-19-29)40(41)20-21-40/h16-19,24-27,30-31,33-36H,13-15,20-23,41H2,1-12H3,(H,42,49)(H,43,48)/t26-,27+,30-,31-,33-,34-,35-,36+/m0/s1
• InChIKey: TUCNPNXYCTZJGX-TVYFXRHHSA-N
• XLogP: 3.09
• TPSA: 180.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.09
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (CID 118937255) is (2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide 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)c1ccc(C2(N)CC2)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The InChIKey is TUCNPNXYCTZJGX-TVYFXRHHSA-N. The full InChI is InChI=1S/C40H68N6O8S/c1-13-26(6)35(45(10)39(50)33(24(2)3)42-38(49)34(25(4)5)44(8)9)31(53-11)23-32(47)46-22-14-15-30(46)36(54-12)27(7)37(48)43-55(51,52)29-18-16-28(17-19-29)40(41)20-21-40/h16-19,24-27,30-31,33-36H,13-15,20-23,41H2,1-12H3,(H,42,49)(H,43,48)/t26-,27+,30-,31-,33-,34-,35-,36+/m0/s1.

What are the key properties of (2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

(2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide has a molecular weight of 793.09 g/mol, XLogP of 3.09, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 118937255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).