2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoic acid

C48H56N4O7 — CID 163886149

About 2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoic acid

2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoic acid (PubChem CID 163886149) has the molecular formula C48H56N4O7 and a molecular weight of 801.00 g/mol. Its IUPAC name is 2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoic acid
• PubChem CID: 163886149
• Molecular Formula: C48H56N4O7
• Molecular Weight: 801.00 g/mol
• Exact Mass: 800.41
• IUPAC Name: 2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoic acid
• SMILES: CC1CC=CC2=C1C(COC(=O)N(C)[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C(=O)O)C(c1ccccc1)c1ccccc1)C1CCCCC1)c1ccccc12
• InChI: InChI=1S/C48H56N4O7/c1-30-17-15-26-37-35-24-13-14-25-36(35)38(40(30)37)29-59-48(58)51(3)31(2)44(53)49-42(34-22-11-6-12-23-34)46(55)52-28-16-27-39(52)45(54)50-43(47(56)57)41(32-18-7-4-8-19-32)33-20-9-5-10-21-33/h4-5,7-10,13-15,18-21,24-26,30-31,34,38-39,41-43H,6,11-12,16-17,22-23,27-29H2,1-3H3,(H,49,53)(H,50,54)(H,56,57)/t30?,31-,38?,39-,42-,43?/m0/s1
• InChIKey: PXLYJIIVVCJIKM-IRLGXRFESA-N
• XLogP: 7.05
• TPSA: 145.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.00
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoic acid?

The IUPAC name of 2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoic acid (CID 163886149) is 2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoic acid.

What is the SMILES notation for 2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoic acid?

The canonical SMILES for 2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoic acid is CC1CC=CC2=C1C(COC(=O)N(C)[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C(=O)O)C(c1ccccc1)c1ccccc1)C1CCCCC1)c1ccccc12.

What is the InChIKey of 2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoic acid?

The InChIKey is PXLYJIIVVCJIKM-IRLGXRFESA-N. The full InChI is InChI=1S/C48H56N4O7/c1-30-17-15-26-37-35-24-13-14-25-36(35)38(40(30)37)29-59-48(58)51(3)31(2)44(53)49-42(34-22-11-6-12-23-34)46(55)52-28-16-27-39(52)45(54)50-43(47(56)57)41(32-18-7-4-8-19-32)33-20-9-5-10-21-33/h4-5,7-10,13-15,18-21,24-26,30-31,34,38-39,41-43H,6,11-12,16-17,22-23,27-29H2,1-3H3,(H,49,53)(H,50,54)(H,56,57)/t30?,31-,38?,39-,42-,43?/m0/s1.

What are the key properties of 2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoic acid?

2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoic acid has a molecular weight of 801.00 g/mol, XLogP of 7.05, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoic acid is sourced from PubChem (CID 163886149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).