(1R,3S,4S)-2-(2-amino-2-oxoethyl)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-hydroxy-3-phenylpropan-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-azabicyclo[2.2.1]heptane-3-carboxamide

C42H68N6O8 — CID 122636906

About (1R,3S,4S)-2-(2-amino-2-oxoethyl)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-hydroxy-3-phenylpropan-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-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-2-(2-amino-2-oxoethyl)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-hydroxy-3-phenylpropan-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-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 122636906) has the molecular formula C42H68N6O8 and a molecular weight of 785.04 g/mol. Its IUPAC name is (1R,3S,4S)-2-(2-amino-2-oxoethyl)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-hydroxy-3-phenylpropan-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-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,4S)-2-(2-amino-2-oxoethyl)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-hydroxy-3-phenylpropan-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-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 122636906
• Molecular Formula: C42H68N6O8
• Molecular Weight: 785.04 g/mol
• Exact Mass: 784.51
• IUPAC Name: (1R,3S,4S)-2-(2-amino-2-oxoethyl)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-hydroxy-3-phenylpropan-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-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)Cc1ccccc1)OC)N(C)C(=O)C(NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1CC(N)=O)C(C)C
• InChI: InChI=1S/C42H68N6O8/c1-9-26(4)37(46(6)42(54)36(25(2)3)45-41(53)38-29-17-18-31(21-29)48(38)23-34(43)50)33(55-7)22-35(51)47-19-13-16-32(47)39(56-8)27(5)40(52)44-30(24-49)20-28-14-11-10-12-15-28/h10-12,14-15,25-27,29-33,36-39,49H,9,13,16-24H2,1-8H3,(H2,43,50)(H,44,52)(H,45,53)/t26-,27+,29-,30?,31+,32?,33+,36?,37-,38-,39+/m0/s1
• InChIKey: PAILKMXTEAPGFJ-FCBGOEOWSA-N
• XLogP: 2.11
• TPSA: 183.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	785.04
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-2-(2-amino-2-oxoethyl)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-hydroxy-3-phenylpropan-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-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (1R,3S,4S)-2-(2-amino-2-oxoethyl)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-hydroxy-3-phenylpropan-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-azabicyclo[2.2.1]heptane-3-carboxamide (CID 122636906) is (1R,3S,4S)-2-(2-amino-2-oxoethyl)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-hydroxy-3-phenylpropan-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-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (1R,3S,4S)-2-(2-amino-2-oxoethyl)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-hydroxy-3-phenylpropan-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-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (1R,3S,4S)-2-(2-amino-2-oxoethyl)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-hydroxy-3-phenylpropan-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-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)Cc1ccccc1)OC)N(C)C(=O)C(NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1CC(N)=O)C(C)C.

What is the InChIKey of (1R,3S,4S)-2-(2-amino-2-oxoethyl)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-hydroxy-3-phenylpropan-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-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is PAILKMXTEAPGFJ-FCBGOEOWSA-N. The full InChI is InChI=1S/C42H68N6O8/c1-9-26(4)37(46(6)42(54)36(25(2)3)45-41(53)38-29-17-18-31(21-29)48(38)23-34(43)50)33(55-7)22-35(51)47-19-13-16-32(47)39(56-8)27(5)40(52)44-30(24-49)20-28-14-11-10-12-15-28/h10-12,14-15,25-27,29-33,36-39,49H,9,13,16-24H2,1-8H3,(H2,43,50)(H,44,52)(H,45,53)/t26-,27+,29-,30?,31+,32?,33+,36?,37-,38-,39+/m0/s1.

What are the key properties of (1R,3S,4S)-2-(2-amino-2-oxoethyl)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-hydroxy-3-phenylpropan-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-azabicyclo[2.2.1]heptane-3-carboxamide?

(1R,3S,4S)-2-(2-amino-2-oxoethyl)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-hydroxy-3-phenylpropan-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-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 785.04 g/mol, XLogP of 2.11, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S)-2-(2-amino-2-oxoethyl)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-hydroxy-3-phenylpropan-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-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 122636906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).