(2S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(Z)-1-(2-oxo-1,3-diazinan-1-yl)but-2-en-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide

C24H35N7O6 — CID 143100930

IUPAC(2S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(Z)-1-(2-oxo-1,3-diazinan-1-yl)but-2-en-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide
SMILESC/C=C(/CN1CCCNC1=O)NC(=O)N[C@H](C(=O)N1CC2=CC2[C@H]1C(=O)NCC(=O)C(N)=O)C(C)(C)C
InChIInChI=1S/C24H35N7O6/c1-5-14(12-30-8-6-7-26-23(30)37)28-22(36)29-18(24(2,3)4)21(35)31-11-13-9-15(13)17(31)20(34)27-10-16(32)19(25)33/h5,9,15,17-18H,6-8,10-12H2,1-4H3,(H2,25,33)(H,26,37)(H,27,34)(H2,28,29,36)/b14-5-/t15?,17-,18+/m0/s1
InChIKeyBIGNTOOAKRCDNY-AKJWKIFUSA-N
MW517.59 g/mol
LogP-1.04
Rot. Bonds9

About (2S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(Z)-1-(2-oxo-1,3-diazinan-1-yl)but-2-en-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide

(2S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(Z)-1-(2-oxo-1,3-diazinan-1-yl)but-2-en-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide (PubChem CID 143100930) has the molecular formula C24H35N7O6 and a molecular weight of 517.59 g/mol. Its IUPAC name is (2S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(Z)-1-(2-oxo-1,3-diazinan-1-yl)but-2-en-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(Z)-1-(2-oxo-1,3-diazinan-1-yl)but-2-en-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide
PubChem CID143100930
Molecular FormulaC24H35N7O6
Molecular Weight517.59 g/mol
Exact Mass517.26
IUPAC Name(2S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(Z)-1-(2-oxo-1,3-diazinan-1-yl)but-2-en-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide
SMILESC/C=C(/CN1CCCNC1=O)NC(=O)N[C@H](C(=O)N1CC2=CC2[C@H]1C(=O)NCC(=O)C(N)=O)C(C)(C)C
InChIInChI=1S/C24H35N7O6/c1-5-14(12-30-8-6-7-26-23(30)37)28-22(36)29-18(24(2,3)4)21(35)31-11-13-9-15(13)17(31)20(34)27-10-16(32)19(25)33/h5,9,15,17-18H,6-8,10-12H2,1-4H3,(H2,25,33)(H,26,37)(H,27,34)(H2,28,29,36)/b14-5-/t15?,17-,18+/m0/s1
InChIKeyBIGNTOOAKRCDNY-AKJWKIFUSA-N
XLogP-1.04
TPSA183.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 5-1.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(Z)-1-(2-oxo-1,3-diazinan-1-yl)but-2-en-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide with MolForge

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Related Compounds

(2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 143354854
N-(3-amino-2,3-dioxopropyl)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143315628
(1R,2S,5S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143361331
prop-2-ynyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(3-amino-2,3-dioxopropyl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 143354682
1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide
CID 143362251
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-ethenylpyrrolidine-2-carboxamide
CID 143350913
(1S,2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide
CID 143315897
(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-(2-oxo-1,3-diazinan-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58769831
(2S)-N-[3-amino-1-(cyclopropylamino)-2,3-dioxopropyl]-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 143359747
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-(cyclopropylmethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143360265
(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143352403
N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;butane;methylcyclobutane;2-methylpropane
CID 143102572

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(Z)-1-(2-oxo-1,3-diazinan-1-yl)but-2-en-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide?
The IUPAC name of (2S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(Z)-1-(2-oxo-1,3-diazinan-1-yl)but-2-en-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide (CID 143100930) is (2S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(Z)-1-(2-oxo-1,3-diazinan-1-yl)but-2-en-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(Z)-1-(2-oxo-1,3-diazinan-1-yl)but-2-en-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide?
The canonical SMILES for (2S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(Z)-1-(2-oxo-1,3-diazinan-1-yl)but-2-en-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide is C/C=C(/CN1CCCNC1=O)NC(=O)N[C@H](C(=O)N1CC2=CC2[C@H]1C(=O)NCC(=O)C(N)=O)C(C)(C)C.
What is the InChIKey of (2S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(Z)-1-(2-oxo-1,3-diazinan-1-yl)but-2-en-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide?
The InChIKey is BIGNTOOAKRCDNY-AKJWKIFUSA-N. The full InChI is InChI=1S/C24H35N7O6/c1-5-14(12-30-8-6-7-26-23(30)37)28-22(36)29-18(24(2,3)4)21(35)31-11-13-9-15(13)17(31)20(34)27-10-16(32)19(25)33/h5,9,15,17-18H,6-8,10-12H2,1-4H3,(H2,25,33)(H,26,37)(H,27,34)(H2,28,29,36)/b14-5-/t15?,17-,18+/m0/s1.
What are the key properties of (2S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(Z)-1-(2-oxo-1,3-diazinan-1-yl)but-2-en-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide?
(2S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(Z)-1-(2-oxo-1,3-diazinan-1-yl)but-2-en-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide has a molecular weight of 517.59 g/mol, XLogP of -1.04, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(Z)-1-(2-oxo-1,3-diazinan-1-yl)but-2-en-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide is sourced from PubChem (CID 143100930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).