(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H49N5O6 — CID 11296116

IUPAC(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)C(=O)[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(C)C
InChIInChI=1S/C30H49N5O6/c1-14(2)20(22(36)15(3)4)33-28(41)34-24(29(5,6)7)27(40)35-13-17-19(30(17,8)9)21(35)26(39)32-18(12-16-10-11-16)23(37)25(31)38/h14-21,24H,10-13H2,1-9H3,(H2,31,38)(H,32,39)(H2,33,34,41)/t17-,18?,19-,20-,21-,24+/m0/s1
InChIKeyHXANTAFKUORCHU-CWOXWSNPSA-N
MW575.75 g/mol
LogP1.77
Rot. Bonds12

About (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11296116) has the molecular formula C30H49N5O6 and a molecular weight of 575.75 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID11296116
Molecular FormulaC30H49N5O6
Molecular Weight575.75 g/mol
Exact Mass575.37
IUPAC Name(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)C(=O)[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(C)C
InChIInChI=1S/C30H49N5O6/c1-14(2)20(22(36)15(3)4)33-28(41)34-24(29(5,6)7)27(40)35-13-17-19(30(17,8)9)21(35)26(39)32-18(12-16-10-11-16)23(37)25(31)38/h14-21,24H,10-13H2,1-9H3,(H2,31,38)(H,32,39)(H2,33,34,41)/t17-,18?,19-,20-,21-,24+/m0/s1
InChIKeyHXANTAFKUORCHU-CWOXWSNPSA-N
XLogP1.77
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.75
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11296116) is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)C(=O)[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(C)C.
What is the InChIKey of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is HXANTAFKUORCHU-CWOXWSNPSA-N. The full InChI is InChI=1S/C30H49N5O6/c1-14(2)20(22(36)15(3)4)33-28(41)34-24(29(5,6)7)27(40)35-13-17-19(30(17,8)9)21(35)26(39)32-18(12-16-10-11-16)23(37)25(31)38/h14-21,24H,10-13H2,1-9H3,(H2,31,38)(H,32,39)(H2,33,34,41)/t17-,18?,19-,20-,21-,24+/m0/s1.
What are the key properties of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 575.75 g/mol, XLogP of 1.77, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 11296116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).