2-[[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid

C49H55N9O7 — CID 86578095

About 2-[[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid

2-[[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid (PubChem CID 86578095) has the molecular formula C49H55N9O7 and a molecular weight of 882.04 g/mol. Its IUPAC name is 2-[[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid
• PubChem CID: 86578095
• Molecular Formula: C49H55N9O7
• Molecular Weight: 882.04 g/mol
• Exact Mass: 881.42
• IUPAC Name: 2-[[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid
• SMILES: CC(C)[C@H](NCC(=O)O)C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NCC(=O)O)C(C)C)[nH]4)cc32)[nH]1
• InChI: InChI=1S/C49H55N9O7/c1-27(2)43(50-25-41(59)60)47(63)56-18-8-12-36(56)45-52-23-34(54-45)30-14-15-32-21-39-33-17-16-31(22-40(33)65-49(58(39)38(32)20-30)29-10-6-5-7-11-29)35-24-53-46(55-35)37-13-9-19-57(37)48(64)44(28(3)4)51-26-42(61)62/h5-7,10-11,14-17,20-24,27-28,36-37,43-44,49-51H,8-9,12-13,18-19,25-26H2,1-4H3,(H,52,54)(H,53,55)(H,59,60)(H,61,62)/t36-,37?,43-,44-,49-/m0/s1
• InChIKey: TWJSLXLCNDNBLX-YHLWRMOISA-N
• XLogP: 6.75
• TPSA: 210.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.04
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid (CID 86578095) is 2-[[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid is CC(C)[C@H](NCC(=O)O)C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NCC(=O)O)C(C)C)[nH]4)cc32)[nH]1.

What is the InChIKey of 2-[[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid?

The InChIKey is TWJSLXLCNDNBLX-YHLWRMOISA-N. The full InChI is InChI=1S/C49H55N9O7/c1-27(2)43(50-25-41(59)60)47(63)56-18-8-12-36(56)45-52-23-34(54-45)30-14-15-32-21-39-33-17-16-31(22-40(33)65-49(58(39)38(32)20-30)29-10-6-5-7-11-29)35-24-53-46(55-35)37-13-9-19-57(37)48(64)44(28(3)4)51-26-42(61)62/h5-7,10-11,14-17,20-24,27-28,36-37,43-44,49-51H,8-9,12-13,18-19,25-26H2,1-4H3,(H,52,54)(H,53,55)(H,59,60)(H,61,62)/t36-,37?,43-,44-,49-/m0/s1.

What are the key properties of 2-[[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid?

2-[[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid has a molecular weight of 882.04 g/mol, XLogP of 6.75, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid is sourced from PubChem (CID 86578095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).