benzyl (2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C47H49N7O6 — CID 66833787

IUPACbenzyl (2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OCc5ccccc5)[nH]4)cc3)cc2c1)c1ccccc1
InChIInChI=1S/C47H49N7O6/c1-47(2,3)60-45(57)52-41(33-14-8-5-9-15-33)44(56)53-24-11-17-40(53)43(55)49-35-22-23-36-34(26-35)27-37(50-36)31-18-20-32(21-19-31)38-28-48-42(51-38)39-16-10-25-54(39)46(58)59-29-30-12-6-4-7-13-30/h4-9,12-15,18-23,26-28,39-41,50H,10-11,16-17,24-25,29H2,1-3H3,(H,48,51)(H,49,55)(H,52,57)/t39-,40-,41+/m0/s1
InChIKeyDIQKICKSJXHDFL-YZBUDRBASA-N
MW807.95 g/mol
LogP8.89
Rot. Bonds10

About benzyl (2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 66833787) has the molecular formula C47H49N7O6 and a molecular weight of 807.95 g/mol. Its IUPAC name is benzyl (2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID66833787
Molecular FormulaC47H49N7O6
Molecular Weight807.95 g/mol
Exact Mass807.37
IUPAC Namebenzyl (2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OCc5ccccc5)[nH]4)cc3)cc2c1)c1ccccc1
InChIInChI=1S/C47H49N7O6/c1-47(2,3)60-45(57)52-41(33-14-8-5-9-15-33)44(56)53-24-11-17-40(53)43(55)49-35-22-23-36-34(26-35)27-37(50-36)31-18-20-32(21-19-31)38-28-48-42(51-38)39-16-10-25-54(39)46(58)59-29-30-12-6-4-7-13-30/h4-9,12-15,18-23,26-28,39-41,50H,10-11,16-17,24-25,29H2,1-3H3,(H,48,51)(H,49,55)(H,52,57)/t39-,40-,41+/m0/s1
InChIKeyDIQKICKSJXHDFL-YZBUDRBASA-N
XLogP8.89
TPSA161.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.95
LogP ≤ 58.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl (2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 66833787) is benzyl (2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OCc5ccccc5)[nH]4)cc3)cc2c1)c1ccccc1.
What is the InChIKey of benzyl (2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is DIQKICKSJXHDFL-YZBUDRBASA-N. The full InChI is InChI=1S/C47H49N7O6/c1-47(2,3)60-45(57)52-41(33-14-8-5-9-15-33)44(56)53-24-11-17-40(53)43(55)49-35-22-23-36-34(26-35)27-37(50-36)31-18-20-32(21-19-31)38-28-48-42(51-38)39-16-10-25-54(39)46(58)59-29-30-12-6-4-7-13-30/h4-9,12-15,18-23,26-28,39-41,50H,10-11,16-17,24-25,29H2,1-3H3,(H,48,51)(H,49,55)(H,52,57)/t39-,40-,41+/m0/s1.
What are the key properties of benzyl (2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 807.95 g/mol, XLogP of 8.89, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66833787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).