2-[[(2S)-2-[[3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

C46H76N6O11 — CID 145281843

About 2-[[(2S)-2-[[3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

2-[[(2S)-2-[[3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (PubChem CID 145281843) has the molecular formula C46H76N6O11 and a molecular weight of 889.14 g/mol. Its IUPAC name is 2-[[(2S)-2-[[3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
• PubChem CID: 145281843
• Molecular Formula: C46H76N6O11
• Molecular Weight: 889.14 g/mol
• Exact Mass: 888.56
• IUPAC Name: 2-[[(2S)-2-[[3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CC)C(C)C
• InChI: InChI=1S/C46H76N6O11/c1-13-29(7)40(51(10)45(59)38(27(3)4)49-44(58)39(28(5)6)50(9)14-2)35(62-11)26-36(53)52-24-18-21-34(52)41(63-12)30(8)42(56)48-33(25-31-19-16-15-17-20-31)43(57)47-32(46(60)61)22-23-37(54)55/h15-17,19-20,27-30,32-35,38-41H,13-14,18,21-26H2,1-12H3,(H,47,57)(H,48,56)(H,49,58)(H,54,55)(H,60,61)/t29-,30?,32?,33-,34-,35+,38-,39-,40-,41?/m0/s1
• InChIKey: JPKZTIIYVOTLKV-CTMTULPRSA-N
• XLogP: 3.19
• TPSA: 224.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	889.14
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[(2S)-2-[[3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (CID 145281843) is 2-[[(2S)-2-[[3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[(2S)-2-[[3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[(2S)-2-[[3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CC)C(C)C.

What is the InChIKey of 2-[[(2S)-2-[[3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?

The InChIKey is JPKZTIIYVOTLKV-CTMTULPRSA-N. The full InChI is InChI=1S/C46H76N6O11/c1-13-29(7)40(51(10)45(59)38(27(3)4)49-44(58)39(28(5)6)50(9)14-2)35(62-11)26-36(53)52-24-18-21-34(52)41(63-12)30(8)42(56)48-33(25-31-19-16-15-17-20-31)43(57)47-32(46(60)61)22-23-37(54)55/h15-17,19-20,27-30,32-35,38-41H,13-14,18,21-26H2,1-12H3,(H,47,57)(H,48,56)(H,49,58)(H,54,55)(H,60,61)/t29-,30?,32?,33-,34-,35+,38-,39-,40-,41?/m0/s1.

What are the key properties of 2-[[(2S)-2-[[3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?

2-[[(2S)-2-[[3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid has a molecular weight of 889.14 g/mol, XLogP of 3.19, 27 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 145281843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).