4-[2-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid

C49H75N5O10 — CID 139314909

About 4-[2-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-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,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid (PubChem CID 139314909) has the molecular formula C49H75N5O10 and a molecular weight of 894.16 g/mol. Its IUPAC name is 4-[2-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-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,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid
• PubChem CID: 139314909
• Molecular Formula: C49H75N5O10
• Molecular Weight: 894.16 g/mol
• Exact Mass: 893.55
• IUPAC Name: 4-[2-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)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/C49H75N5O10/c1-13-32(6)43(53(9)47(58)41(30(2)3)51-46(57)42(31(4)5)52(8)27-25-34-21-23-36(24-22-34)48(59)60)39(62-10)29-40(55)54-26-17-20-38(54)44(63-11)33(7)45(56)50-37(49(61)64-12)28-35-18-15-14-16-19-35/h14-16,18-19,21-24,30-33,37-39,41-44H,13,17,20,25-29H2,1-12H3,(H,50,56)(H,51,57)(H,59,60)/t32-,33+,37-,38?,39+,41-,42?,43-,44+/m0/s1
• InChIKey: JAQATSSKDPYXMK-YVOUBJLKSA-N
• XLogP: 4.85
• TPSA: 184.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	894.16
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-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,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid (CID 139314909) is 4-[2-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-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,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-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,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)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,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-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 JAQATSSKDPYXMK-YVOUBJLKSA-N. The full InChI is InChI=1S/C49H75N5O10/c1-13-32(6)43(53(9)47(58)41(30(2)3)51-46(57)42(31(4)5)52(8)27-25-34-21-23-36(24-22-34)48(59)60)39(62-10)29-40(55)54-26-17-20-38(54)44(63-11)33(7)45(56)50-37(49(61)64-12)28-35-18-15-14-16-19-35/h14-16,18-19,21-24,30-33,37-39,41-44H,13,17,20,25-29H2,1-12H3,(H,50,56)(H,51,57)(H,59,60)/t32-,33+,37-,38?,39+,41-,42?,43-,44+/m0/s1.

What are the key properties of 4-[2-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-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,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-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 894.16 g/mol, XLogP of 4.85, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-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 139314909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).