4-[3-[2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]phenoxy]-2-methylbutan-2-olate

C33H49N4O7- — CID 142090778

IUPAC4-[3-[2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]phenoxy]-2-methylbutan-2-olate
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCC(C)(C)[O-])c1)C(C)CC
InChIInChI=1S/C33H49N4O7/c1-7-12-25(29(39)31(41)34-17-8-2)35-30(40)26-15-11-18-37(26)32(42)28(22(4)9-3)36-27(38)21-23-13-10-14-24(20-23)44-19-16-33(5,6)43/h8,10,13-14,20,22,25-26,28H,2,7,9,11-12,15-19,21H2,1,3-6H3,(H,34,41)(H,35,40)(H,36,38)/q-1/t22?,25?,26-,28-/m0/s1
InChIKeyPCNRIEBUJOQXJI-AJSMDKCCSA-N
MW613.78 g/mol
LogP1.82
Rot. Bonds18

About 4-[3-[2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]phenoxy]-2-methylbutan-2-olate

4-[3-[2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]phenoxy]-2-methylbutan-2-olate (PubChem CID 142090778) has the molecular formula C33H49N4O7- and a molecular weight of 613.78 g/mol. Its IUPAC name is 4-[3-[2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]phenoxy]-2-methylbutan-2-olate.

Molecular Properties

Compound Name4-[3-[2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]phenoxy]-2-methylbutan-2-olate
PubChem CID142090778
Molecular FormulaC33H49N4O7-
Molecular Weight613.78 g/mol
Exact Mass613.36
IUPAC Name4-[3-[2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]phenoxy]-2-methylbutan-2-olate
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCC(C)(C)[O-])c1)C(C)CC
InChIInChI=1S/C33H49N4O7/c1-7-12-25(29(39)31(41)34-17-8-2)35-30(40)26-15-11-18-37(26)32(42)28(22(4)9-3)36-27(38)21-23-13-10-14-24(20-23)44-19-16-33(5,6)43/h8,10,13-14,20,22,25-26,28H,2,7,9,11-12,15-19,21H2,1,3-6H3,(H,34,41)(H,35,40)(H,36,38)/q-1/t22?,25?,26-,28-/m0/s1
InChIKeyPCNRIEBUJOQXJI-AJSMDKCCSA-N
XLogP1.82
TPSA156.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.78
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-[2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]phenoxy]-2-methylbutan-2-olate with MolForge

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Related Compounds

(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylacetyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 58262648
(2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58605958
4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 23520995
(2S)-2-amino-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 58605297
(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethylpropanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 58263020
tert-butyl 2-[[2-[[3-[[1-[2-[[2-[3-(3-methoxybutoxy)phenyl]acetyl]amino]acetyl]piperidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane
CID 142090686
1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;propane
CID 162178931
tert-butyl 3-[[3-[[(2S)-1-[3-cyclohexyl-2-[2-[3-(3-hydroxy-3-methylbutoxy)phenyl]ethylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohex-5-enoyl]amino]propanoate
CID 142090816
methyl (2S,3S)-3-methyl-2-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate
CID 23644900
1-[(2S)-2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane
CID 143354817
benzyl 2-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2,2,2-trifluoroethylcyclopropane
CID 143350689
(2S)-1-[(2S)-2-[[amino(hydroxy)methyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide
CID 143361213

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]phenoxy]-2-methylbutan-2-olate?
The IUPAC name of 4-[3-[2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]phenoxy]-2-methylbutan-2-olate (CID 142090778) is 4-[3-[2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]phenoxy]-2-methylbutan-2-olate.
What is the SMILES notation for 4-[3-[2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]phenoxy]-2-methylbutan-2-olate?
The canonical SMILES for 4-[3-[2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]phenoxy]-2-methylbutan-2-olate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCC(C)(C)[O-])c1)C(C)CC.
What is the InChIKey of 4-[3-[2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]phenoxy]-2-methylbutan-2-olate?
The InChIKey is PCNRIEBUJOQXJI-AJSMDKCCSA-N. The full InChI is InChI=1S/C33H49N4O7/c1-7-12-25(29(39)31(41)34-17-8-2)35-30(40)26-15-11-18-37(26)32(42)28(22(4)9-3)36-27(38)21-23-13-10-14-24(20-23)44-19-16-33(5,6)43/h8,10,13-14,20,22,25-26,28H,2,7,9,11-12,15-19,21H2,1,3-6H3,(H,34,41)(H,35,40)(H,36,38)/q-1/t22?,25?,26-,28-/m0/s1.
What are the key properties of 4-[3-[2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]phenoxy]-2-methylbutan-2-olate?
4-[3-[2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]phenoxy]-2-methylbutan-2-olate has a molecular weight of 613.78 g/mol, XLogP of 1.82, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]phenoxy]-2-methylbutan-2-olate is sourced from PubChem (CID 142090778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).