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

C41H68N6O7 — CID 122636983

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

(1R,3S,4S)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 122636983) has the molecular formula C41H68N6O7 and a molecular weight of 757.03 g/mol. Its IUPAC name is (1R,3S,4S)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,4S)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 122636983
• Molecular Formula: C41H68N6O7
• Molecular Weight: 757.03 g/mol
• Exact Mass: 756.51
• IUPAC Name: (1R,3S,4S)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-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(CO)Cc1ccc(N)cc1)OC)N(C)C(=O)C(NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C)C(C)C
• InChI: InChI=1S/C41H68N6O7/c1-10-25(4)36(46(7)41(52)35(24(2)3)44-40(51)37-28-15-18-31(21-28)45(37)6)33(53-8)22-34(49)47-19-11-12-32(47)38(54-9)26(5)39(50)43-30(23-48)20-27-13-16-29(42)17-14-27/h13-14,16-17,24-26,28,30-33,35-38,48H,10-12,15,18-23,42H2,1-9H3,(H,43,50)(H,44,51)/t25-,26+,28-,30?,31+,32?,33+,35?,36-,37-,38+/m0/s1
• InChIKey: DIDITSBOUOBWAX-GHYAJQIESA-N
• XLogP: 2.83
• TPSA: 166.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.03
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1R,3S,4S)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 122636983) is (1R,3S,4S)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide.

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

The canonical SMILES for (1R,3S,4S)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-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(CO)Cc1ccc(N)cc1)OC)N(C)C(=O)C(NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C)C(C)C.

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

The InChIKey is DIDITSBOUOBWAX-GHYAJQIESA-N. The full InChI is InChI=1S/C41H68N6O7/c1-10-25(4)36(46(7)41(52)35(24(2)3)44-40(51)37-28-15-18-31(21-28)45(37)6)33(53-8)22-34(49)47-19-11-12-32(47)38(54-9)26(5)39(50)43-30(23-48)20-27-13-16-29(42)17-14-27/h13-14,16-17,24-26,28,30-33,35-38,48H,10-12,15,18-23,42H2,1-9H3,(H,43,50)(H,44,51)/t25-,26+,28-,30?,31+,32?,33+,35?,36-,37-,38+/m0/s1.

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

(1R,3S,4S)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 757.03 g/mol, XLogP of 2.83, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 122636983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).