N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide

C46H80N10O9 — CID 140783470

About N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide

N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide (PubChem CID 140783470) has the molecular formula C46H80N10O9 and a molecular weight of 917.21 g/mol. Its IUPAC name is N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide
• PubChem CID: 140783470
• Molecular Formula: C46H80N10O9
• Molecular Weight: 917.21 g/mol
• Exact Mass: 916.61
• IUPAC Name: N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-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](Cc1ccccc1)C(=O)NCCOCCOCCOCCN=[N+]=[N-])OC)N(C)C(=O)C(N=C(N(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C46H80N10O9/c1-13-33(4)41(55(10)45(60)40(32(2)3)51-46(53(6)7)54(8)9)38(61-11)31-39(57)56-23-17-20-37(56)42(62-12)34(5)43(58)50-36(30-35-18-15-14-16-19-35)44(59)48-21-24-63-26-28-65-29-27-64-25-22-49-52-47/h14-16,18-19,32-34,36-38,40-42H,13,17,20-31H2,1-12H3,(H,48,59)(H,50,58)/t33-,34+,36-,37-,38+,40?,41-,42+/m0/s1
• InChIKey: BAXRXAXIGWISQF-RKWBUFIHSA-N
• XLogP: 3.61
• TPSA: 212.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.21
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide?

The IUPAC name of N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide (CID 140783470) is N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide.

What is the SMILES notation for N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide?

The canonical SMILES for N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-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](Cc1ccccc1)C(=O)NCCOCCOCCOCCN=[N+]=[N-])OC)N(C)C(=O)C(N=C(N(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-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide?

The InChIKey is BAXRXAXIGWISQF-RKWBUFIHSA-N. The full InChI is InChI=1S/C46H80N10O9/c1-13-33(4)41(55(10)45(60)40(32(2)3)51-46(53(6)7)54(8)9)38(61-11)31-39(57)56-23-17-20-37(56)42(62-12)34(5)43(58)50-36(30-35-18-15-14-16-19-35)44(59)48-21-24-63-26-28-65-29-27-64-25-22-49-52-47/h14-16,18-19,32-34,36-38,40-42H,13,17,20-31H2,1-12H3,(H,48,59)(H,50,58)/t33-,34+,36-,37-,38+,40?,41-,42+/m0/s1.

What are the key properties of N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide?

N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide has a molecular weight of 917.21 g/mol, XLogP of 3.61, 30 rotatable bonds, 2 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-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide is sourced from PubChem (CID 140783470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).