tert-butyl N-[(1S)-2-[butyl-[2-[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]carbamate

C51H60FN7O8 — CID 155062825

About tert-butyl N-[(1S)-2-[butyl-[2-[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-[butyl-[2-[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 155062825) has the molecular formula C51H60FN7O8 and a molecular weight of 918.08 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[butyl-[2-[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[butyl-[2-[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 155062825
• Molecular Formula: C51H60FN7O8
• Molecular Weight: 918.08 g/mol
• Exact Mass: 917.45
• IUPAC Name: tert-butyl N-[(1S)-2-[butyl-[2-[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCCCN(CC(=O)Nc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)cc3c2F)cc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C51H60FN7O8/c1-8-9-28-58(46(62)43(32-17-12-10-13-18-32)56-48(64)66-50(2,3)4)31-40(60)53-35-24-22-34(23-25-35)42-41(52)37-30-36(26-27-38(37)55-42)54-45(61)39-21-16-29-59(39)47(63)44(33-19-14-11-15-20-33)57-49(65)67-51(5,6)7/h10-15,17-20,22-27,30,39,43-44,55H,8-9,16,21,28-29,31H2,1-7H3,(H,53,60)(H,54,61)(H,56,64)(H,57,65)/t39-,43-,44-/m0/s1
• InChIKey: BBJKTMMUGGGADK-FFRQPJPGSA-N
• XLogP: 9.00
• TPSA: 191.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.08
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[butyl-[2-[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[butyl-[2-[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]carbamate (CID 155062825) is tert-butyl N-[(1S)-2-[butyl-[2-[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[butyl-[2-[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[butyl-[2-[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]carbamate is CCCCN(CC(=O)Nc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)cc3c2F)cc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl N-[(1S)-2-[butyl-[2-[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is BBJKTMMUGGGADK-FFRQPJPGSA-N. The full InChI is InChI=1S/C51H60FN7O8/c1-8-9-28-58(46(62)43(32-17-12-10-13-18-32)56-48(64)66-50(2,3)4)31-40(60)53-35-24-22-34(23-25-35)42-41(52)37-30-36(26-27-38(37)55-42)54-45(61)39-21-16-29-59(39)47(63)44(33-19-14-11-15-20-33)57-49(65)67-51(5,6)7/h10-15,17-20,22-27,30,39,43-44,55H,8-9,16,21,28-29,31H2,1-7H3,(H,53,60)(H,54,61)(H,56,64)(H,57,65)/t39-,43-,44-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-2-[butyl-[2-[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]carbamate?

tert-butyl N-[(1S)-2-[butyl-[2-[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 918.08 g/mol, XLogP of 9.00, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[butyl-[2-[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 155062825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).