4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-6-[(4-methoxycarbonylphenyl)methoxy]-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid

C54H83N3O11 — CID 160837756

About 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-6-[(4-methoxycarbonylphenyl)methoxy]-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid

4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-6-[(4-methoxycarbonylphenyl)methoxy]-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid (PubChem CID 160837756) has the molecular formula C54H83N3O11 and a molecular weight of 950.27 g/mol. Its IUPAC name is 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-6-[(4-methoxycarbonylphenyl)methoxy]-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-6-[(4-methoxycarbonylphenyl)methoxy]-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid
• PubChem CID: 160837756
• Molecular Formula: C54H83N3O11
• Molecular Weight: 950.27 g/mol
• Exact Mass: 949.60
• IUPAC Name: 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-6-[(4-methoxycarbonylphenyl)methoxy]-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](COCc1ccc(C(=O)OC)cc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCC(=O)O)C(C)C
• InChI: InChI=1S/C54H83N3O11/c1-13-37(6)51(56(9)53(63)43(35(2)3)31-46(59)50(36(4)5)55(8)27-18-22-49(61)62)47(65-10)32-48(60)57-28-17-21-44(57)52(66-11)38(7)45(58)30-41(29-39-19-15-14-16-20-39)34-68-33-40-23-25-42(26-24-40)54(64)67-12/h14-16,19-20,23-26,35-38,41,43-44,47,50-52H,13,17-18,21-22,27-34H2,1-12H3,(H,61,62)/t37-,38-,41+,43-,44-,47+,50-,51-,52+/m0/s1
• InChIKey: SHPYRQNEEIKKAN-DDLYQDRMSA-N
• XLogP: 7.78
• TPSA: 169.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.27
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-6-[(4-methoxycarbonylphenyl)methoxy]-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid?

The IUPAC name of 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-6-[(4-methoxycarbonylphenyl)methoxy]-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid (CID 160837756) is 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-6-[(4-methoxycarbonylphenyl)methoxy]-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid.

What is the SMILES notation for 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-6-[(4-methoxycarbonylphenyl)methoxy]-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid?

The canonical SMILES for 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-6-[(4-methoxycarbonylphenyl)methoxy]-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](COCc1ccc(C(=O)OC)cc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCC(=O)O)C(C)C.

What is the InChIKey of 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-6-[(4-methoxycarbonylphenyl)methoxy]-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid?

The InChIKey is SHPYRQNEEIKKAN-DDLYQDRMSA-N. The full InChI is InChI=1S/C54H83N3O11/c1-13-37(6)51(56(9)53(63)43(35(2)3)31-46(59)50(36(4)5)55(8)27-18-22-49(61)62)47(65-10)32-48(60)57-28-17-21-44(57)52(66-11)38(7)45(58)30-41(29-39-19-15-14-16-20-39)34-68-33-40-23-25-42(26-24-40)54(64)67-12/h14-16,19-20,23-26,35-38,41,43-44,47,50-52H,13,17-18,21-22,27-34H2,1-12H3,(H,61,62)/t37-,38-,41+,43-,44-,47+,50-,51-,52+/m0/s1.

What are the key properties of 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-6-[(4-methoxycarbonylphenyl)methoxy]-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid?

4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-6-[(4-methoxycarbonylphenyl)methoxy]-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid has a molecular weight of 950.27 g/mol, XLogP of 7.78, 31 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-6-[(4-methoxycarbonylphenyl)methoxy]-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid is sourced from PubChem (CID 160837756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).