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

C43H73N9O7 — CID 122531684

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

N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(tert-butylamino)-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-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide (PubChem CID 122531684) has the molecular formula C43H73N9O7 and a molecular weight of 828.11 g/mol. Its IUPAC name is N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(tert-butylamino)-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-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(tert-butylamino)-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-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
• PubChem CID: 122531684
• Molecular Formula: C43H73N9O7
• Molecular Weight: 828.11 g/mol
• Exact Mass: 827.56
• IUPAC Name: N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(tert-butylamino)-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-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(=O)NC(C)(C)C)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/C43H73N9O7/c1-15-27(4)37(51(12)42(57)35(29(6)48-49-44)46-41(56)36(26(2)3)50(10)11)33(58-13)25-34(53)52-23-19-22-32(52)38(59-14)28(5)39(54)45-31(40(55)47-43(7,8)9)24-30-20-17-16-18-21-30/h16-18,20-21,26-29,31-33,35-38H,15,19,22-25H2,1-14H3,(H,45,54)(H,46,56)(H,47,55)/t27-,28+,29-,31?,32?,33+,35-,36?,37-,38+/m0/s1
• InChIKey: LOLFYGAFVOWVGI-XVKWTFQRSA-N
• XLogP: 4.32
• TPSA: 198.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	828.11
LogP ≤ 5	4.32
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)-3-azido-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(tert-butylamino)-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-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide?

The IUPAC name of N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(tert-butylamino)-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-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide (CID 122531684) is N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(tert-butylamino)-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-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide.

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

The canonical SMILES for N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(tert-butylamino)-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-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(=O)NC(C)(C)C)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)-3-azido-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(tert-butylamino)-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-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide?

The InChIKey is LOLFYGAFVOWVGI-XVKWTFQRSA-N. The full InChI is InChI=1S/C43H73N9O7/c1-15-27(4)37(51(12)42(57)35(29(6)48-49-44)46-41(56)36(26(2)3)50(10)11)33(58-13)25-34(53)52-23-19-22-32(52)38(59-14)28(5)39(54)45-31(40(55)47-43(7,8)9)24-30-20-17-16-18-21-30/h16-18,20-21,26-29,31-33,35-38H,15,19,22-25H2,1-14H3,(H,45,54)(H,46,56)(H,47,55)/t27-,28+,29-,31?,32?,33+,35-,36?,37-,38+/m0/s1.

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

N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(tert-butylamino)-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-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide has a molecular weight of 828.11 g/mol, XLogP of 4.32, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(tert-butylamino)-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-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide is sourced from PubChem (CID 122531684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).