N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide

C42H70N10O6 — CID 155150452

About N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide

N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide (PubChem CID 155150452) has the molecular formula C42H70N10O6 and a molecular weight of 811.09 g/mol. Its IUPAC name is N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide
• PubChem CID: 155150452
• Molecular Formula: C42H70N10O6
• Molecular Weight: 811.09 g/mol
• Exact Mass: 810.55
• IUPAC Name: N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide
• SMILES: CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nn[nH]n1)OC)N(C)C(=O)C(NC(=O)[C@H](C(C)C)N1CCNCC1)C(C)C
• InChI: InChI=1S/C42H70N10O6/c1-11-28(6)37(50(8)42(56)35(26(2)3)45-41(55)36(27(4)5)51-22-19-43-20-23-51)33(57-9)25-34(53)52-21-15-18-32(52)38(58-10)29(7)40(54)44-31(39-46-48-49-47-39)24-30-16-13-12-14-17-30/h12-14,16-17,26-29,31-33,35-38,43H,11,15,18-25H2,1-10H3,(H,44,54)(H,45,55)(H,46,47,48,49)/t28-,29+,31-,32-,33?,35?,36-,37-,38+/m0/s1
• InChIKey: OGBYGCFAQIYXBC-VKJIAWFWSA-N
• XLogP: 2.59
• TPSA: 187.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.09
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide?

The IUPAC name of N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide (CID 155150452) is N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide.

What is the SMILES notation for N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide?

The canonical SMILES for N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide is CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nn[nH]n1)OC)N(C)C(=O)C(NC(=O)[C@H](C(C)C)N1CCNCC1)C(C)C.

What is the InChIKey of N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide?

The InChIKey is OGBYGCFAQIYXBC-VKJIAWFWSA-N. The full InChI is InChI=1S/C42H70N10O6/c1-11-28(6)37(50(8)42(56)35(26(2)3)45-41(55)36(27(4)5)51-22-19-43-20-23-51)33(57-9)25-34(53)52-21-15-18-32(52)38(58-10)29(7)40(54)44-31(39-46-48-49-47-39)24-30-16-13-12-14-17-30/h12-14,16-17,26-29,31-33,35-38,43H,11,15,18-25H2,1-10H3,(H,44,54)(H,45,55)(H,46,47,48,49)/t28-,29+,31-,32-,33?,35?,36-,37-,38+/m0/s1.

What are the key properties of N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide?

N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide has a molecular weight of 811.09 g/mol, XLogP of 2.59, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide is sourced from PubChem (CID 155150452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).