N-[(2S,3S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-amino-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]-3-azido-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide

C39H65N9O7 — CID 122531643

About N-[(2S,3S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-amino-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]-3-azido-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide

N-[(2S,3S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-amino-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]-3-azido-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide (PubChem CID 122531643) has the molecular formula C39H65N9O7 and a molecular weight of 772.01 g/mol. Its IUPAC name is N-[(2S,3S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-amino-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]-3-azido-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-amino-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]-3-azido-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
• PubChem CID: 122531643
• Molecular Formula: C39H65N9O7
• Molecular Weight: 772.01 g/mol
• Exact Mass: 771.50
• IUPAC Name: N-[(2S,3S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-amino-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]-3-azido-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(N)=O)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)[C@H](C)N=[N+]=[N-]
• InChI: InChI=1S/C39H65N9O7/c1-12-24(4)34(47(9)39(53)32(26(6)44-45-41)43-38(52)33(23(2)3)46(7)8)30(54-10)22-31(49)48-20-16-19-29(48)35(55-11)25(5)37(51)42-28(36(40)50)21-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-30,32-35H,12,16,19-22H2,1-11H3,(H2,40,50)(H,42,51)(H,43,52)/t24-,25+,26-,28?,29?,30+,32-,33?,34-,35+/m0/s1
• InChIKey: PPHGODNMLFSUBB-BBALPEBZSA-N
• XLogP: 2.89
• TPSA: 212.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	772.01
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-amino-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]-3-azido-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide?

The IUPAC name of N-[(2S,3S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-amino-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]-3-azido-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide (CID 122531643) is N-[(2S,3S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-amino-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]-3-azido-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide.

What is the SMILES notation for N-[(2S,3S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-amino-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]-3-azido-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide?

The canonical SMILES for N-[(2S,3S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-amino-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]-3-azido-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(N)=O)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)[C@H](C)N=[N+]=[N-].

What is the InChIKey of N-[(2S,3S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-amino-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]-3-azido-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide?

The InChIKey is PPHGODNMLFSUBB-BBALPEBZSA-N. The full InChI is InChI=1S/C39H65N9O7/c1-12-24(4)34(47(9)39(53)32(26(6)44-45-41)43-38(52)33(23(2)3)46(7)8)30(54-10)22-31(49)48-20-16-19-29(48)35(55-11)25(5)37(51)42-28(36(40)50)21-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-30,32-35H,12,16,19-22H2,1-11H3,(H2,40,50)(H,42,51)(H,43,52)/t24-,25+,26-,28?,29?,30+,32-,33?,34-,35+/m0/s1.

What are the key properties of N-[(2S,3S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-amino-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]-3-azido-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide?

N-[(2S,3S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-amino-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]-3-azido-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide has a molecular weight of 772.01 g/mol, XLogP of 2.89, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-amino-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]-3-azido-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide is sourced from PubChem (CID 122531643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).