methyl (2S)-2-[(3S)-3-amino-3-(1H-indol-3-ylmethyl)-2-oxopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C25H36N4O5 — CID 71615605

IUPACmethyl (2S)-2-[(3S)-3-amino-3-(1H-indol-3-ylmethyl)-2-oxopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N1CC[C@@](N)(Cc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C25H36N4O5/c1-24(2,3)34-23(32)27-13-8-7-11-20(21(30)33-4)29-14-12-25(26,22(29)31)15-17-16-28-19-10-6-5-9-18(17)19/h5-6,9-10,16,20,28H,7-8,11-15,26H2,1-4H3,(H,27,32)/t20-,25+/m0/s1
InChIKeyLSPHEFZTISANAI-NBGIEHNGSA-N
MW472.59 g/mol
LogP2.88
Rot. Bonds9

About methyl (2S)-2-[(3S)-3-amino-3-(1H-indol-3-ylmethyl)-2-oxopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl (2S)-2-[(3S)-3-amino-3-(1H-indol-3-ylmethyl)-2-oxopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 71615605) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is methyl (2S)-2-[(3S)-3-amino-3-(1H-indol-3-ylmethyl)-2-oxopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3S)-3-amino-3-(1H-indol-3-ylmethyl)-2-oxopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID71615605
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC Namemethyl (2S)-2-[(3S)-3-amino-3-(1H-indol-3-ylmethyl)-2-oxopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N1CC[C@@](N)(Cc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C25H36N4O5/c1-24(2,3)34-23(32)27-13-8-7-11-20(21(30)33-4)29-14-12-25(26,22(29)31)15-17-16-28-19-10-6-5-9-18(17)19/h5-6,9-10,16,20,28H,7-8,11-15,26H2,1-4H3,(H,27,32)/t20-,25+/m0/s1
InChIKeyLSPHEFZTISANAI-NBGIEHNGSA-N
XLogP2.88
TPSA126.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 173484441
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 69230873
methyl (3S,5S)-3-benzyl-5-[[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate
CID 10439777
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]carbamate
CID 10622537
tert-butyl N-[1-[2-(1H-indol-3-yl)ethylcarbamoyl]cyclopropyl]carbamate
CID 71851484
2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
CID 54016273
methyl 3-hydroxy-2-[[2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
CID 3130513
methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 58307928
methyl (2R)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 55938418
(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13391310
N-(5,6-dihydroxy-6-methylheptyl)-2-(1H-indol-3-yl)acetamide
CID 71392573

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3S)-3-amino-3-(1H-indol-3-ylmethyl)-2-oxopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methyl (2S)-2-[(3S)-3-amino-3-(1H-indol-3-ylmethyl)-2-oxopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 71615605) is methyl (2S)-2-[(3S)-3-amino-3-(1H-indol-3-ylmethyl)-2-oxopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl (2S)-2-[(3S)-3-amino-3-(1H-indol-3-ylmethyl)-2-oxopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methyl (2S)-2-[(3S)-3-amino-3-(1H-indol-3-ylmethyl)-2-oxopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N1CC[C@@](N)(Cc2c[nH]c3ccccc23)C1=O.
What is the InChIKey of methyl (2S)-2-[(3S)-3-amino-3-(1H-indol-3-ylmethyl)-2-oxopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is LSPHEFZTISANAI-NBGIEHNGSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-24(2,3)34-23(32)27-13-8-7-11-20(21(30)33-4)29-14-12-25(26,22(29)31)15-17-16-28-19-10-6-5-9-18(17)19/h5-6,9-10,16,20,28H,7-8,11-15,26H2,1-4H3,(H,27,32)/t20-,25+/m0/s1.
What are the key properties of methyl (2S)-2-[(3S)-3-amino-3-(1H-indol-3-ylmethyl)-2-oxopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methyl (2S)-2-[(3S)-3-amino-3-(1H-indol-3-ylmethyl)-2-oxopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 472.59 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3S)-3-amino-3-(1H-indol-3-ylmethyl)-2-oxopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 71615605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).