1-[(2R)-1-[[(2S)-1-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methyl-1H-indene-2-carboxamide

C36H42N4O5 — CID 140699613

IUPAC1-[(2R)-1-[[(2S)-1-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methyl-1H-indene-2-carboxamide
SMILESCC1=C(C(N)=O)C([C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC2CCCC2)C(=O)[C@@]2(C)CO2)c2ccccc21
InChIInChI=1S/C36H42N4O5/c1-20-24-12-6-7-14-26(24)30(31(20)33(37)42)21(2)34(43)40-29(17-23-18-38-27-15-9-8-13-25(23)27)35(44)39-28(16-22-10-4-5-11-22)32(41)36(3)19-45-36/h6-9,12-15,18,21-22,28-30,38H,4-5,10-11,16-17,19H2,1-3H3,(H2,37,42)(H,39,44)(H,40,43)/t21-,28+,29+,30?,36-/m1/s1
InChIKeyCFSZVLQJILSTCY-CBCVFRCMSA-N
MW610.76 g/mol
LogP4.31
Rot. Bonds12

About 1-[(2R)-1-[[(2S)-1-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methyl-1H-indene-2-carboxamide

1-[(2R)-1-[[(2S)-1-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methyl-1H-indene-2-carboxamide (PubChem CID 140699613) has the molecular formula C36H42N4O5 and a molecular weight of 610.76 g/mol. Its IUPAC name is 1-[(2R)-1-[[(2S)-1-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methyl-1H-indene-2-carboxamide.

Molecular Properties

Compound Name1-[(2R)-1-[[(2S)-1-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methyl-1H-indene-2-carboxamide
PubChem CID140699613
Molecular FormulaC36H42N4O5
Molecular Weight610.76 g/mol
Exact Mass610.32
IUPAC Name1-[(2R)-1-[[(2S)-1-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methyl-1H-indene-2-carboxamide
SMILESCC1=C(C(N)=O)C([C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC2CCCC2)C(=O)[C@@]2(C)CO2)c2ccccc21
InChIInChI=1S/C36H42N4O5/c1-20-24-12-6-7-14-26(24)30(31(20)33(37)42)21(2)34(43)40-29(17-23-18-38-27-15-9-8-13-25(23)27)35(44)39-28(16-22-10-4-5-11-22)32(41)36(3)19-45-36/h6-9,12-15,18,21-22,28-30,38H,4-5,10-11,16-17,19H2,1-3H3,(H2,37,42)(H,39,44)(H,40,43)/t21-,28+,29+,30?,36-/m1/s1
InChIKeyCFSZVLQJILSTCY-CBCVFRCMSA-N
XLogP4.31
TPSA146.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.76
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(2R)-1-[[(2S)-1-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methyl-1H-indene-2-carboxamide with MolForge

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Related Compounds

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benzyl N-[(2R)-3-benzylsulfanyl-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[[(2S)-1-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methyl-1H-indene-2-carboxamide?
The IUPAC name of 1-[(2R)-1-[[(2S)-1-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methyl-1H-indene-2-carboxamide (CID 140699613) is 1-[(2R)-1-[[(2S)-1-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methyl-1H-indene-2-carboxamide.
What is the SMILES notation for 1-[(2R)-1-[[(2S)-1-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methyl-1H-indene-2-carboxamide?
The canonical SMILES for 1-[(2R)-1-[[(2S)-1-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methyl-1H-indene-2-carboxamide is CC1=C(C(N)=O)C([C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC2CCCC2)C(=O)[C@@]2(C)CO2)c2ccccc21.
What is the InChIKey of 1-[(2R)-1-[[(2S)-1-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methyl-1H-indene-2-carboxamide?
The InChIKey is CFSZVLQJILSTCY-CBCVFRCMSA-N. The full InChI is InChI=1S/C36H42N4O5/c1-20-24-12-6-7-14-26(24)30(31(20)33(37)42)21(2)34(43)40-29(17-23-18-38-27-15-9-8-13-25(23)27)35(44)39-28(16-22-10-4-5-11-22)32(41)36(3)19-45-36/h6-9,12-15,18,21-22,28-30,38H,4-5,10-11,16-17,19H2,1-3H3,(H2,37,42)(H,39,44)(H,40,43)/t21-,28+,29+,30?,36-/m1/s1.
What are the key properties of 1-[(2R)-1-[[(2S)-1-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methyl-1H-indene-2-carboxamide?
1-[(2R)-1-[[(2S)-1-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methyl-1H-indene-2-carboxamide has a molecular weight of 610.76 g/mol, XLogP of 4.31, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[[(2S)-1-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methyl-1H-indene-2-carboxamide is sourced from PubChem (CID 140699613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).