N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-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

C47H79N9O8 — CID 176630435

About N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-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

N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-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 176630435) has the molecular formula C47H79N9O8 and a molecular weight of 898.20 g/mol. Its IUPAC name is N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-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: N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-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: 176630435
• Molecular Formula: C47H79N9O8
• Molecular Weight: 898.20 g/mol
• Exact Mass: 897.61
• IUPAC Name: N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-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)N[C@H](CC#N)Cc1cccc(NC(=O)[C@H](C)NC(=O)[C@H](C)N)c1)OC)N(C)C(=O)C(NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C47H79N9O8/c1-15-29(6)41(55(12)47(62)39(27(2)3)53-46(61)40(28(4)5)54(10)11)37(63-13)26-38(57)56-23-17-20-36(56)42(64-14)30(7)43(58)51-35(21-22-48)25-33-18-16-19-34(24-33)52-45(60)32(9)50-44(59)31(8)49/h16,18-19,24,27-32,35-37,39-42H,15,17,20-21,23,25-26,49H2,1-14H3,(H,50,59)(H,51,58)(H,52,60)(H,53,61)/t29-,30+,31-,32-,35+,36-,37+,39?,40-,41-,42+/m0/s1
• InChIKey: NUANATRRKJUFAR-LOQKHDJASA-N
• XLogP: 3.07
• TPSA: 228.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.20
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-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 N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-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 176630435) is N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-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 N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-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 N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-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)N[C@H](CC#N)Cc1cccc(NC(=O)[C@H](C)NC(=O)[C@H](C)N)c1)OC)N(C)C(=O)C(NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-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 NUANATRRKJUFAR-LOQKHDJASA-N. The full InChI is InChI=1S/C47H79N9O8/c1-15-29(6)41(55(12)47(62)39(27(2)3)53-46(61)40(28(4)5)54(10)11)37(63-13)26-38(57)56-23-17-20-36(56)42(64-14)30(7)43(58)51-35(21-22-48)25-33-18-16-19-34(24-33)52-45(60)32(9)50-44(59)31(8)49/h16,18-19,24,27-32,35-37,39-42H,15,17,20-21,23,25-26,49H2,1-14H3,(H,50,59)(H,51,58)(H,52,60)(H,53,61)/t29-,30+,31-,32-,35+,36-,37+,39?,40-,41-,42+/m0/s1.

What are the key properties of N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-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?

N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-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 898.20 g/mol, XLogP of 3.07, 25 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenyl]-3-cyanopropan-2-yl]amino]-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 176630435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).