benzyl (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

C51H59N5O9 — CID 58726219

IUPACbenzyl (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCn1c(C[C@@H](NC(=O)[C@H](CCCCOC(=O)c2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)OCc2ccccc2)cc2ccccc21
InChIInChI=1S/C51H59N5O9/c1-51(2,3)65-50(62)54-40(26-16-17-30-63-48(60)37-23-12-7-13-24-37)45(57)52-41(33-39-32-38-25-14-15-27-43(38)55(39)4)46(58)53-42(31-35-19-8-5-9-20-35)47(59)56-29-18-28-44(56)49(61)64-34-36-21-10-6-11-22-36/h5-15,19-25,27,32,40-42,44H,16-18,26,28-31,33-34H2,1-4H3,(H,52,57)(H,53,58)(H,54,62)/t40-,41+,42-,44+/m0/s1
InChIKeyCZAPNNBKGYIMPT-LRWZOZJSSA-N
MW886.06 g/mol
LogP6.59
Rot. Bonds19

About benzyl (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

benzyl (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 58726219) has the molecular formula C51H59N5O9 and a molecular weight of 886.06 g/mol. Its IUPAC name is benzyl (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID58726219
Molecular FormulaC51H59N5O9
Molecular Weight886.06 g/mol
Exact Mass885.43
IUPAC Namebenzyl (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCn1c(C[C@@H](NC(=O)[C@H](CCCCOC(=O)c2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)OCc2ccccc2)cc2ccccc21
InChIInChI=1S/C51H59N5O9/c1-51(2,3)65-50(62)54-40(26-16-17-30-63-48(60)37-23-12-7-13-24-37)45(57)52-41(33-39-32-38-25-14-15-27-43(38)55(39)4)46(58)53-42(31-35-19-8-5-9-20-35)47(59)56-29-18-28-44(56)49(61)64-34-36-21-10-6-11-22-36/h5-15,19-25,27,32,40-42,44H,16-18,26,28-31,33-34H2,1-4H3,(H,52,57)(H,53,58)(H,54,62)/t40-,41+,42-,44+/m0/s1
InChIKeyCZAPNNBKGYIMPT-LRWZOZJSSA-N
XLogP6.59
TPSA174.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.06
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

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CID 164627021
Methyl 1-[2-(propanoylamino)ethyl]indole-2-carboxylate
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N(alpha)-(N(alpha)-(N(alpha)-(tert-butyloxycarbonyl)glutaminyl)-N(1)-formyl-tryptophyl)phenylalanine benzyl ester
CID 130847
1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate
CID 66693687
1-O-tert-butyl 2-O-ethyl 3-[1-[benzyl(formyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate
CID 87111300
ethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
CID 3190871
methyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
CID 3190872
methyl 4-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
CID 3190882
(S)-2-((2S,5S,11bR)-2-(benzyloxycarbonyl)-3-oxo-2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indole-5-carboxamido)-3-phenylpropanoic acid
CID 10030842
(S)-2-[((5R,11bS)-2-Benzyloxycarbonylamino-3-oxo-2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indole-5-carbonyl)-amino]-3-phenyl-propionic acid
CID 10076650
methyl (3R)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoate
CID 10603571

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 58726219) is benzyl (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is Cn1c(C[C@@H](NC(=O)[C@H](CCCCOC(=O)c2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)OCc2ccccc2)cc2ccccc21.
What is the InChIKey of benzyl (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is CZAPNNBKGYIMPT-LRWZOZJSSA-N. The full InChI is InChI=1S/C51H59N5O9/c1-51(2,3)65-50(62)54-40(26-16-17-30-63-48(60)37-23-12-7-13-24-37)45(57)52-41(33-39-32-38-25-14-15-27-43(38)55(39)4)46(58)53-42(31-35-19-8-5-9-20-35)47(59)56-29-18-28-44(56)49(61)64-34-36-21-10-6-11-22-36/h5-15,19-25,27,32,40-42,44H,16-18,26,28-31,33-34H2,1-4H3,(H,52,57)(H,53,58)(H,54,62)/t40-,41+,42-,44+/m0/s1.
What are the key properties of benzyl (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
benzyl (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 886.06 g/mol, XLogP of 6.59, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58726219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).