methyl 2-[[(2S)-2-[[(2S)-2-[(6-chloro-2H-chromene-3-carbonyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-6-azaspiro[3.4]octane-2-carboxylate

C33H37ClN4O7 — CID 163732559

IUPACmethyl 2-[[(2S)-2-[[(2S)-2-[(6-chloro-2H-chromene-3-carbonyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-6-azaspiro[3.4]octane-2-carboxylate
SMILESCOC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)C2=Cc3cc(Cl)ccc3OC2)C(C)C)CC2(CCNC2=O)C1
InChIInChI=1S/C33H37ClN4O7/c1-19(2)26(37-27(39)22-14-21-15-23(34)9-10-25(21)45-16-22)29(41)36-24(13-20-7-5-4-6-8-20)28(40)38-33(31(43)44-3)17-32(18-33)11-12-35-30(32)42/h4-10,14-15,19,24,26H,11-13,16-18H2,1-3H3,(H,35,42)(H,36,41)(H,37,39)(H,38,40)/t24-,26-,32?,33?/m0/s1
InChIKeyLAVIAUGBPWMLTQ-FMDOUGKESA-N
MW637.13 g/mol
LogP2.31
Rot. Bonds10

About methyl 2-[[(2S)-2-[[(2S)-2-[(6-chloro-2H-chromene-3-carbonyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-6-azaspiro[3.4]octane-2-carboxylate

methyl 2-[[(2S)-2-[[(2S)-2-[(6-chloro-2H-chromene-3-carbonyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-6-azaspiro[3.4]octane-2-carboxylate (PubChem CID 163732559) has the molecular formula C33H37ClN4O7 and a molecular weight of 637.13 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[(2S)-2-[(6-chloro-2H-chromene-3-carbonyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-6-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[(2S)-2-[(6-chloro-2H-chromene-3-carbonyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-6-azaspiro[3.4]octane-2-carboxylate
PubChem CID163732559
Molecular FormulaC33H37ClN4O7
Molecular Weight637.13 g/mol
Exact Mass636.24
IUPAC Namemethyl 2-[[(2S)-2-[[(2S)-2-[(6-chloro-2H-chromene-3-carbonyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-6-azaspiro[3.4]octane-2-carboxylate
SMILESCOC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)C2=Cc3cc(Cl)ccc3OC2)C(C)C)CC2(CCNC2=O)C1
InChIInChI=1S/C33H37ClN4O7/c1-19(2)26(37-27(39)22-14-21-15-23(34)9-10-25(21)45-16-22)29(41)36-24(13-20-7-5-4-6-8-20)28(40)38-33(31(43)44-3)17-32(18-33)11-12-35-30(32)42/h4-10,14-15,19,24,26H,11-13,16-18H2,1-3H3,(H,35,42)(H,36,41)(H,37,39)(H,38,40)/t24-,26-,32?,33?/m0/s1
InChIKeyLAVIAUGBPWMLTQ-FMDOUGKESA-N
XLogP2.31
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.13
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[(2S)-2-[[(2S)-2-[(6-chloro-2H-chromene-3-carbonyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-6-azaspiro[3.4]octane-2-carboxylate 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
(2S)-2-[(6-chloro-2H-chromene-3-carbonyl)amino]pentanoic acid
CID 107563784
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
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 11801054
6-chloro-N-[1-(hydroxymethyl)cyclobutyl]-2H-chromene-3-carboxamide
CID 115878601
methyl 2-[(6-chloro-2H-chromene-3-carbonyl)amino]acetate
CID 43408847
(2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 10602734
methyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate
CID 46603286
methyl 2-[(6-chloro-2H-chromene-3-carbonyl)-propan-2-ylamino]acetate
CID 78884644
6-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2H-chromene-3-carboxamide
CID 103772938
(2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 99781231
6-chloro-N-[2-(methylamino)ethyl]-2H-chromene-3-carboxamide
CID 119504069

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[(2S)-2-[(6-chloro-2H-chromene-3-carbonyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-6-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of methyl 2-[[(2S)-2-[[(2S)-2-[(6-chloro-2H-chromene-3-carbonyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-6-azaspiro[3.4]octane-2-carboxylate (CID 163732559) is methyl 2-[[(2S)-2-[[(2S)-2-[(6-chloro-2H-chromene-3-carbonyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-6-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[(2S)-2-[(6-chloro-2H-chromene-3-carbonyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-6-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-2-[[(2S)-2-[(6-chloro-2H-chromene-3-carbonyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-6-azaspiro[3.4]octane-2-carboxylate is COC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)C2=Cc3cc(Cl)ccc3OC2)C(C)C)CC2(CCNC2=O)C1.
What is the InChIKey of methyl 2-[[(2S)-2-[[(2S)-2-[(6-chloro-2H-chromene-3-carbonyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-6-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is LAVIAUGBPWMLTQ-FMDOUGKESA-N. The full InChI is InChI=1S/C33H37ClN4O7/c1-19(2)26(37-27(39)22-14-21-15-23(34)9-10-25(21)45-16-22)29(41)36-24(13-20-7-5-4-6-8-20)28(40)38-33(31(43)44-3)17-32(18-33)11-12-35-30(32)42/h4-10,14-15,19,24,26H,11-13,16-18H2,1-3H3,(H,35,42)(H,36,41)(H,37,39)(H,38,40)/t24-,26-,32?,33?/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[[(2S)-2-[(6-chloro-2H-chromene-3-carbonyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-6-azaspiro[3.4]octane-2-carboxylate?
methyl 2-[[(2S)-2-[[(2S)-2-[(6-chloro-2H-chromene-3-carbonyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-6-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 637.13 g/mol, XLogP of 2.31, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[(2S)-2-[(6-chloro-2H-chromene-3-carbonyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-6-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 163732559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).