(2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(aminomethyl)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

C38H66N6O8S — CID 118937272

About (2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(aminomethyl)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-(aminomethyl)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 118937272) has the molecular formula C38H66N6O8S and a molecular weight of 767.05 g/mol. Its IUPAC name is (2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(aminomethyl)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-(aminomethyl)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: 118937272
• Molecular Formula: C38H66N6O8S
• Molecular Weight: 767.05 g/mol
• Exact Mass: 766.47
• IUPAC Name: (2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(aminomethyl)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(CN)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C38H66N6O8S/c1-13-25(6)34(43(10)38(48)32(23(2)3)40-37(47)33(24(4)5)42(8)9)30(51-11)21-31(45)44-20-14-15-29(44)35(52-12)26(7)36(46)41-53(49,50)28-18-16-27(22-39)17-19-28/h16-19,23-26,29-30,32-35H,13-15,20-22,39H2,1-12H3,(H,40,47)(H,41,46)/t25-,26+,29-,30-,32-,33-,34-,35+/m0/s1
• InChIKey: JOXMLLFKDCTYIV-ZUEZTHGUSA-N
• XLogP: 2.60
• TPSA: 180.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.05
LogP ≤ 5	2.60
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-(aminomethyl)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-(aminomethyl)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 118937272) is (2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(aminomethyl)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-(aminomethyl)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-(aminomethyl)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(CN)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-(aminomethyl)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 JOXMLLFKDCTYIV-ZUEZTHGUSA-N. The full InChI is InChI=1S/C38H66N6O8S/c1-13-25(6)34(43(10)38(48)32(23(2)3)40-37(47)33(24(4)5)42(8)9)30(51-11)21-31(45)44-20-14-15-29(44)35(52-12)26(7)36(46)41-53(49,50)28-18-16-27(22-39)17-19-28/h16-19,23-26,29-30,32-35H,13-15,20-22,39H2,1-12H3,(H,40,47)(H,41,46)/t25-,26+,29-,30-,32-,33-,34-,35+/m0/s1.

What are the key properties of (2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(aminomethyl)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-(aminomethyl)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 767.05 g/mol, XLogP of 2.60, 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-(aminomethyl)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 118937272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).