(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(3,5-dioxomorpholin-4-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

C35H56N6O8 — CID 25231306

IUPAC(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(3,5-dioxomorpholin-4-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)COCC1=O)C(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C35H56N6O8/c1-11-13-14-21(27(44)30(46)36-15-12-2)37-29(45)26-25-20(35(25,9)10)16-41(26)31(47)28(34(6,7)8)39-32(48)38-22(33(3,4)5)17-40-23(42)18-49-19-24(40)43/h12,20-22,25-26,28H,2,11,13-19H2,1,3-10H3,(H,36,46)(H,37,45)(H2,38,39,48)/t20-,21?,22-,25-,26-,28+/m0/s1
InChIKeyDNNGBJGZQYZGCG-CTQOSNAQSA-N
MW688.87 g/mol
LogP1.53
Rot. Bonds14

About (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(3,5-dioxomorpholin-4-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-(3,5-dioxomorpholin-4-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 25231306) has the molecular formula C35H56N6O8 and a molecular weight of 688.87 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(3,5-dioxomorpholin-4-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-(3,5-dioxomorpholin-4-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 CID25231306
Molecular FormulaC35H56N6O8
Molecular Weight688.87 g/mol
Exact Mass688.42
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(3,5-dioxomorpholin-4-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)COCC1=O)C(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C35H56N6O8/c1-11-13-14-21(27(44)30(46)36-15-12-2)37-29(45)26-25-20(35(25,9)10)16-41(26)31(47)28(34(6,7)8)39-32(48)38-22(33(3,4)5)17-40-23(42)18-49-19-24(40)43/h12,20-22,25-26,28H,2,11,13-19H2,1,3-10H3,(H,36,46)(H,37,45)(H2,38,39,48)/t20-,21?,22-,25-,26-,28+/m0/s1
InChIKeyDNNGBJGZQYZGCG-CTQOSNAQSA-N
XLogP1.53
TPSA183.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.87
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(3,5-dioxomorpholin-4-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-(3,5-dioxomorpholin-4-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 25231306) is (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(3,5-dioxomorpholin-4-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-(3,5-dioxomorpholin-4-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-(3,5-dioxomorpholin-4-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)COCC1=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-(3,5-dioxomorpholin-4-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 DNNGBJGZQYZGCG-CTQOSNAQSA-N. The full InChI is InChI=1S/C35H56N6O8/c1-11-13-14-21(27(44)30(46)36-15-12-2)37-29(45)26-25-20(35(25,9)10)16-41(26)31(47)28(34(6,7)8)39-32(48)38-22(33(3,4)5)17-40-23(42)18-49-19-24(40)43/h12,20-22,25-26,28H,2,11,13-19H2,1,3-10H3,(H,36,46)(H,37,45)(H2,38,39,48)/t20-,21?,22-,25-,26-,28+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(3,5-dioxomorpholin-4-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-(3,5-dioxomorpholin-4-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 688.87 g/mol, XLogP of 1.53, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(3,5-dioxomorpholin-4-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 25231306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).