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

C44H53N5O9 — CID 91178580

IUPAC(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
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)O)cc2ccccc21
InChIInChI=1S/C44H53N5O9/c1-44(2,3)58-43(56)47-33(21-13-14-25-57-42(55)30-18-9-6-10-19-30)38(50)45-34(28-32-27-31-20-11-12-22-36(31)48(32)4)39(51)46-35(26-29-16-7-5-8-17-29)40(52)49-24-15-23-37(49)41(53)54/h5-12,16-20,22,27,33-35,37H,13-15,21,23-26,28H2,1-4H3,(H,45,50)(H,46,51)(H,47,56)(H,53,54)/t33-,34-,35-,37+/m0/s1
InChIKeyXWQIJLIJPGSBIQ-KGORLCIQSA-N
MW795.93 g/mol
LogP4.93
Rot. Bonds17

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

(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 91178580) has the molecular formula C44H53N5O9 and a molecular weight of 795.93 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID91178580
Molecular FormulaC44H53N5O9
Molecular Weight795.93 g/mol
Exact Mass795.38
IUPAC Name(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
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)O)cc2ccccc21
InChIInChI=1S/C44H53N5O9/c1-44(2,3)58-43(56)47-33(21-13-14-25-57-42(55)30-18-9-6-10-19-30)38(50)45-34(28-32-27-31-20-11-12-22-36(31)48(32)4)39(51)46-35(26-29-16-7-5-8-17-29)40(52)49-24-15-23-37(49)41(53)54/h5-12,16-20,22,27,33-35,37H,13-15,21,23-26,28H2,1-4H3,(H,45,50)(H,46,51)(H,47,56)(H,53,54)/t33-,34-,35-,37+/m0/s1
InChIKeyXWQIJLIJPGSBIQ-KGORLCIQSA-N
XLogP4.93
TPSA185.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500795.93
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 164627021
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
(R)-3-[((2S,5S,11bR)-2-Benzyloxycarbonylamino-3-oxo-2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indole-5-carbonyl)-amino]-4-phenyl-butyric acid
CID 9985667
(S)-3-[((2S,5S,11bS)-2-Benzyloxycarbonylamino-3-oxo-2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indole-5-carbonyl)-amino]-4-phenyl-butyric acid
CID 10008405
(S)-3-[((2R,5R,11bS)-2-Benzyloxycarbonylamino-3-oxo-2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indole-5-carbonyl)-amino]-7-(3-o-tolyl-ureido)-heptanoic acid
CID 10009894
(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
(S)-3-[((2S,5S,11bR)-2-Benzyloxycarbonylamino-3-oxo-2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indole-5-carbonyl)-amino]-7-(3-o-tolyl-ureido)-heptanoic acid
CID 10372508
(3S)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoic acid
CID 10555245

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (CID 91178580) is (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid 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)O)cc2ccccc21.
What is the InChIKey of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XWQIJLIJPGSBIQ-KGORLCIQSA-N. The full InChI is InChI=1S/C44H53N5O9/c1-44(2,3)58-43(56)47-33(21-13-14-25-57-42(55)30-18-9-6-10-19-30)38(50)45-34(28-32-27-31-20-11-12-22-36(31)48(32)4)39(51)46-35(26-29-16-7-5-8-17-29)40(52)49-24-15-23-37(49)41(53)54/h5-12,16-20,22,27,33-35,37H,13-15,21,23-26,28H2,1-4H3,(H,45,50)(H,46,51)(H,47,56)(H,53,54)/t33-,34-,35-,37+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 795.93 g/mol, XLogP of 4.93, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91178580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).