4-[2-[[1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-amino-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid

C38H63N5O8 — CID 129091928

About 4-[2-[[1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-amino-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid

4-[2-[[1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-amino-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid (PubChem CID 129091928) has the molecular formula C38H63N5O8 and a molecular weight of 717.95 g/mol. Its IUPAC name is 4-[2-[[1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-amino-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-amino-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid
• PubChem CID: 129091928
• Molecular Formula: C38H63N5O8
• Molecular Weight: 717.95 g/mol
• Exact Mass: 717.47
• IUPAC Name: 4-[2-[[1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-amino-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid
• SMILES: CCC[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(N)=O)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)CCc1ccc(C(=O)O)cc1)C(C)C
• InChI: InChI=1S/C38H63N5O8/c1-11-13-28(30(50-9)22-31(44)43-20-12-14-29(43)34(51-10)25(6)35(39)45)42(8)37(47)32(23(2)3)40-36(46)33(24(4)5)41(7)21-19-26-15-17-27(18-16-26)38(48)49/h15-18,23-25,28-30,32-34H,11-14,19-22H2,1-10H3,(H2,39,45)(H,40,46)(H,48,49)/t25-,28+,29+,30-,32+,33?,34-/m1/s1
• InChIKey: GNJKYCNQNSSRJG-HEBJBPJVSA-N
• XLogP: 3.18
• TPSA: 171.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.95
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-amino-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid?

The IUPAC name of 4-[2-[[1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-amino-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid (CID 129091928) is 4-[2-[[1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-amino-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[[1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-amino-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[[1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-amino-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid is CCC[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(N)=O)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)CCc1ccc(C(=O)O)cc1)C(C)C.

What is the InChIKey of 4-[2-[[1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-amino-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid?

The InChIKey is GNJKYCNQNSSRJG-HEBJBPJVSA-N. The full InChI is InChI=1S/C38H63N5O8/c1-11-13-28(30(50-9)22-31(44)43-20-12-14-29(43)34(51-10)25(6)35(39)45)42(8)37(47)32(23(2)3)40-36(46)33(24(4)5)41(7)21-19-26-15-17-27(18-16-26)38(48)49/h15-18,23-25,28-30,32-34H,11-14,19-22H2,1-10H3,(H2,39,45)(H,40,46)(H,48,49)/t25-,28+,29+,30-,32+,33?,34-/m1/s1.

What are the key properties of 4-[2-[[1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-amino-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid?

4-[2-[[1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-amino-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid has a molecular weight of 717.95 g/mol, XLogP of 3.18, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-amino-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid is sourced from PubChem (CID 129091928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).