(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C34H55N7O7 — CID 25232359

IUPAC(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CNC1=O)C(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C34H55N7O7/c1-11-13-14-20(25(43)28(45)35-15-12-2)37-27(44)24-23-19(34(23,9)10)17-41(24)29(46)26(33(6,7)8)39-30(47)38-21(32(3,4)5)18-40-22(42)16-36-31(40)48/h12,19-21,23-24,26H,2,11,13-18H2,1,3-10H3,(H,35,45)(H,36,48)(H,37,44)(H2,38,39,47)/t19-,20?,21-,23-,24-,26+/m0/s1
InChIKeyIQLJZLLYRBFWOR-PCKVBJLBSA-N
MW673.86 g/mol
LogP1.70
Rot. Bonds14

About (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 25232359) has the molecular formula C34H55N7O7 and a molecular weight of 673.86 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID25232359
Molecular FormulaC34H55N7O7
Molecular Weight673.86 g/mol
Exact Mass673.42
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CNC1=O)C(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C34H55N7O7/c1-11-13-14-20(25(43)28(45)35-15-12-2)37-27(44)24-23-19(34(23,9)10)17-41(24)29(46)26(33(6,7)8)39-30(47)38-21(32(3,4)5)18-40-22(42)16-36-31(40)48/h12,19-21,23-24,26H,2,11,13-18H2,1,3-10H3,(H,35,45)(H,36,48)(H,37,44)(H2,38,39,47)/t19-,20?,21-,23-,24-,26+/m0/s1
InChIKeyIQLJZLLYRBFWOR-PCKVBJLBSA-N
XLogP1.70
TPSA186.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.86
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 25232359) is (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CNC1=O)C(C)(C)C)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is IQLJZLLYRBFWOR-PCKVBJLBSA-N. The full InChI is InChI=1S/C34H55N7O7/c1-11-13-14-20(25(43)28(45)35-15-12-2)37-27(44)24-23-19(34(23,9)10)17-41(24)29(46)26(33(6,7)8)39-30(47)38-21(32(3,4)5)18-40-22(42)16-36-31(40)48/h12,19-21,23-24,26H,2,11,13-18H2,1,3-10H3,(H,35,45)(H,36,48)(H,37,44)(H2,38,39,47)/t19-,20?,21-,23-,24-,26+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 673.86 g/mol, XLogP of 1.70, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 25232359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).