(1R,3S,4S)-3-[[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid

C45H71N5O10 — CID 170356477

About (1R,3S,4S)-3-[[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,3S,4S)-3-[[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 170356477) has the molecular formula C45H71N5O10 and a molecular weight of 842.09 g/mol. Its IUPAC name is (1R,3S,4S)-3-[[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3S,4S)-3-[[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 170356477
• Molecular Formula: C45H71N5O10
• Molecular Weight: 842.09 g/mol
• Exact Mass: 841.52
• IUPAC Name: (1R,3S,4S)-3-[[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)OC)N(C)C(=O)C(NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)O)C(C)C
• InChI: InChI=1S/C45H71N5O10/c1-12-27(4)37(48(9)42(54)36(26(2)3)47-41(53)38-30-20-21-31(24-30)50(38)44(56)57)34(58-10)25-35(51)49-22-16-19-33(49)39(59-11)28(5)40(52)46-32(43(55)60-45(6,7)8)23-29-17-14-13-15-18-29/h13-15,17-18,26-28,30-34,36-39H,12,16,19-25H2,1-11H3,(H,46,52)(H,47,53)(H,56,57)/t27-,28+,30-,31+,32?,33?,34+,36?,37-,38-,39+/m0/s1
• InChIKey: YNQYVRICDYJPIR-HNUGWQMSSA-N
• XLogP: 4.65
• TPSA: 184.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	842.09
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (1R,3S,4S)-3-[[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 170356477) is (1R,3S,4S)-3-[[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.

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

The canonical SMILES for (1R,3S,4S)-3-[[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)OC)N(C)C(=O)C(NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)O)C(C)C.

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

The InChIKey is YNQYVRICDYJPIR-HNUGWQMSSA-N. The full InChI is InChI=1S/C45H71N5O10/c1-12-27(4)37(48(9)42(54)36(26(2)3)47-41(53)38-30-20-21-31(24-30)50(38)44(56)57)34(58-10)25-35(51)49-22-16-19-33(49)39(59-11)28(5)40(52)46-32(43(55)60-45(6,7)8)23-29-17-14-13-15-18-29/h13-15,17-18,26-28,30-34,36-39H,12,16,19-25H2,1-11H3,(H,46,52)(H,47,53)(H,56,57)/t27-,28+,30-,31+,32?,33?,34+,36?,37-,38-,39+/m0/s1.

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

(1R,3S,4S)-3-[[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 842.09 g/mol, XLogP of 4.65, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S)-3-[[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 170356477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).