(1R,3S,4S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[(1-methoxy-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C41H67N5O7 — CID 122636847

About (1R,3S,4S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[(1-methoxy-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[(1-methoxy-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 122636847) has the molecular formula C41H67N5O7 and a molecular weight of 742.02 g/mol. Its IUPAC name is (1R,3S,4S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[(1-methoxy-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,4S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[(1-methoxy-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 122636847
• Molecular Formula: C41H67N5O7
• Molecular Weight: 742.02 g/mol
• Exact Mass: 741.50
• IUPAC Name: (1R,3S,4S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[(1-methoxy-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NC(COC)Cc1ccccc1)OC)N(C)C(=O)C(NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C
• InChI: InChI=1S/C41H67N5O7/c1-10-26(4)37(45(6)41(50)35(25(2)3)44-40(49)36-29-18-19-30(22-29)42-36)33(52-8)23-34(47)46-20-14-17-32(46)38(53-9)27(5)39(48)43-31(24-51-7)21-28-15-12-11-13-16-28/h11-13,15-16,25-27,29-33,35-38,42H,10,14,17-24H2,1-9H3,(H,43,48)(H,44,49)/t26-,27+,29-,30+,31?,32?,33+,35?,36-,37-,38+/m0/s1
• InChIKey: BKRWIUXXGPYVPF-IXFWOMNLSA-N
• XLogP: 3.56
• TPSA: 138.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.02
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[(1-methoxy-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (1R,3S,4S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[(1-methoxy-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 122636847) is (1R,3S,4S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[(1-methoxy-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (1R,3S,4S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[(1-methoxy-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (1R,3S,4S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[(1-methoxy-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NC(COC)Cc1ccccc1)OC)N(C)C(=O)C(NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C.

What is the InChIKey of (1R,3S,4S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[(1-methoxy-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is BKRWIUXXGPYVPF-IXFWOMNLSA-N. The full InChI is InChI=1S/C41H67N5O7/c1-10-26(4)37(45(6)41(50)35(25(2)3)44-40(49)36-29-18-19-30(22-29)42-36)33(52-8)23-34(47)46-20-14-17-32(46)38(53-9)27(5)39(48)43-31(24-51-7)21-28-15-12-11-13-16-28/h11-13,15-16,25-27,29-33,35-38,42H,10,14,17-24H2,1-9H3,(H,43,48)(H,44,49)/t26-,27+,29-,30+,31?,32?,33+,35?,36-,37-,38+/m0/s1.

What are the key properties of (1R,3S,4S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[(1-methoxy-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(1R,3S,4S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[(1-methoxy-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 742.02 g/mol, XLogP of 3.56, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[(1-methoxy-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 122636847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).