benzyl (2R)-2-[(1S)-1-[[2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carbonyl]amino]ethyl]pyrrolidine-1-carboxylate

C38H39N3O3 — CID 71099329

IUPACbenzyl (2R)-2-[(1S)-1-[[2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carbonyl]amino]ethyl]pyrrolidine-1-carboxylate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)[C@H]3CCCN3C(=O)OCc3ccccc3)cc12
InChIInChI=1S/C38H39N3O3/c1-26-28(3)41(24-29-16-18-32(19-17-29)31-13-8-5-9-14-31)36-21-20-33(23-34(26)36)37(42)39-27(2)35-15-10-22-40(35)38(43)44-25-30-11-6-4-7-12-30/h4-9,11-14,16-21,23,27,35H,10,15,22,24-25H2,1-3H3,(H,39,42)/t27-,35+/m0/s1
InChIKeyICEONNVZXSKSOT-JCVFDAPQSA-N
MW585.75 g/mol
LogP7.89
Rot. Bonds8

About benzyl (2R)-2-[(1S)-1-[[2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carbonyl]amino]ethyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[(1S)-1-[[2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carbonyl]amino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 71099329) has the molecular formula C38H39N3O3 and a molecular weight of 585.75 g/mol. Its IUPAC name is benzyl (2R)-2-[(1S)-1-[[2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carbonyl]amino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(1S)-1-[[2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carbonyl]amino]ethyl]pyrrolidine-1-carboxylate
PubChem CID71099329
Molecular FormulaC38H39N3O3
Molecular Weight585.75 g/mol
Exact Mass585.30
IUPAC Namebenzyl (2R)-2-[(1S)-1-[[2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carbonyl]amino]ethyl]pyrrolidine-1-carboxylate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)[C@H]3CCCN3C(=O)OCc3ccccc3)cc12
InChIInChI=1S/C38H39N3O3/c1-26-28(3)41(24-29-16-18-32(19-17-29)31-13-8-5-9-14-31)36-21-20-33(23-34(26)36)37(42)39-27(2)35-15-10-22-40(35)38(43)44-25-30-11-6-4-7-12-30/h4-9,11-14,16-21,23,27,35H,10,15,22,24-25H2,1-3H3,(H,39,42)/t27-,35+/m0/s1
InChIKeyICEONNVZXSKSOT-JCVFDAPQSA-N
XLogP7.89
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(1S)-1-[[2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carbonyl]amino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[(1S)-1-[[2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carbonyl]amino]ethyl]pyrrolidine-1-carboxylate (CID 71099329) is benzyl (2R)-2-[(1S)-1-[[2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carbonyl]amino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[(1S)-1-[[2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carbonyl]amino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[(1S)-1-[[2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carbonyl]amino]ethyl]pyrrolidine-1-carboxylate is Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)[C@H]3CCCN3C(=O)OCc3ccccc3)cc12.
What is the InChIKey of benzyl (2R)-2-[(1S)-1-[[2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carbonyl]amino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is ICEONNVZXSKSOT-JCVFDAPQSA-N. The full InChI is InChI=1S/C38H39N3O3/c1-26-28(3)41(24-29-16-18-32(19-17-29)31-13-8-5-9-14-31)36-21-20-33(23-34(26)36)37(42)39-27(2)35-15-10-22-40(35)38(43)44-25-30-11-6-4-7-12-30/h4-9,11-14,16-21,23,27,35H,10,15,22,24-25H2,1-3H3,(H,39,42)/t27-,35+/m0/s1.
What are the key properties of benzyl (2R)-2-[(1S)-1-[[2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carbonyl]amino]ethyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[(1S)-1-[[2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carbonyl]amino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 585.75 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(1S)-1-[[2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carbonyl]amino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71099329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).