6-chloro-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2H-chromene-3-carboxamide

C31H41ClN4O6 — CID 166691957

IUPAC6-chloro-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2H-chromene-3-carboxamide
SMILESCC(C)[C@H](NC(=O)C1=Cc2cc(Cl)ccc2OC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C31H41ClN4O6/c1-18(2)27(36-29(39)22-13-21-14-23(32)8-9-26(21)42-17-22)31(41)35-25(12-19-6-4-3-5-7-19)30(40)34-24(16-37)15-20-10-11-33-28(20)38/h8-9,13-14,16,18-20,24-25,27H,3-7,10-12,15,17H2,1-2H3,(H,33,38)(H,34,40)(H,35,41)(H,36,39)/t20-,24-,25-,27-/m0/s1
InChIKeyLUCAZKPNNFTEQC-DCBAMDGSSA-N
MW601.14 g/mol
LogP2.92
Rot. Bonds12

About 6-chloro-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2H-chromene-3-carboxamide

6-chloro-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2H-chromene-3-carboxamide (PubChem CID 166691957) has the molecular formula C31H41ClN4O6 and a molecular weight of 601.14 g/mol. Its IUPAC name is 6-chloro-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2H-chromene-3-carboxamide
PubChem CID166691957
Molecular FormulaC31H41ClN4O6
Molecular Weight601.14 g/mol
Exact Mass600.27
IUPAC Name6-chloro-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2H-chromene-3-carboxamide
SMILESCC(C)[C@H](NC(=O)C1=Cc2cc(Cl)ccc2OC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C31H41ClN4O6/c1-18(2)27(36-29(39)22-13-21-14-23(32)8-9-26(21)42-17-22)31(41)35-25(12-19-6-4-3-5-7-19)30(40)34-24(16-37)15-20-10-11-33-28(20)38/h8-9,13-14,16,18-20,24-25,27H,3-7,10-12,15,17H2,1-2H3,(H,33,38)(H,34,40)(H,35,41)(H,36,39)/t20-,24-,25-,27-/m0/s1
InChIKeyLUCAZKPNNFTEQC-DCBAMDGSSA-N
XLogP2.92
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.14
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-chloro-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2H-chromene-3-carboxamide with MolForge

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Related Compounds

6-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2H-chromene-3-carboxamide
CID 145343809
4,6-dichloro-N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 170263682
N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide
CID 170263471
N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methoxy-1H-indole-2-carboxamide
CID 170263677
N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 145343821
N-[(2S)-1-[[(2S)-3-(4-fluorocyclohexyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 166691864
N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-4-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 170264280
[1,2-bis(3-chlorophenyl)-2-methylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate
CID 167455843
[2-(3-chlorophenyl)-2-methyl-1-(3-methylphenyl)propyl] N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 156883744
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 146672918
6-chloro-N-[2-[[1-(4-fluorophenyl)-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4-methyl-1-oxopent-1-en-3-yl]-2H-chromene-3-carboxamide
CID 170158460
benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 143239745

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2H-chromene-3-carboxamide?
The IUPAC name of 6-chloro-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2H-chromene-3-carboxamide (CID 166691957) is 6-chloro-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2H-chromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2H-chromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2H-chromene-3-carboxamide is CC(C)[C@H](NC(=O)C1=Cc2cc(Cl)ccc2OC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of 6-chloro-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2H-chromene-3-carboxamide?
The InChIKey is LUCAZKPNNFTEQC-DCBAMDGSSA-N. The full InChI is InChI=1S/C31H41ClN4O6/c1-18(2)27(36-29(39)22-13-21-14-23(32)8-9-26(21)42-17-22)31(41)35-25(12-19-6-4-3-5-7-19)30(40)34-24(16-37)15-20-10-11-33-28(20)38/h8-9,13-14,16,18-20,24-25,27H,3-7,10-12,15,17H2,1-2H3,(H,33,38)(H,34,40)(H,35,41)(H,36,39)/t20-,24-,25-,27-/m0/s1.
What are the key properties of 6-chloro-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2H-chromene-3-carboxamide?
6-chloro-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2H-chromene-3-carboxamide has a molecular weight of 601.14 g/mol, XLogP of 2.92, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2H-chromene-3-carboxamide is sourced from PubChem (CID 166691957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).