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

C31H51N5O6 — CID 11353798

IUPAC(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[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(=O)C(C)(C)C
InChIInChI=1S/C31H51N5O6/c1-15(2)20(24(38)30(6,7)8)34-28(42)35-23(29(3,4)5)27(41)36-14-17-19(31(17,9)10)21(36)26(40)33-18(13-16-11-12-16)22(37)25(32)39/h15-21,23H,11-14H2,1-10H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t17-,18?,19-,20-,21-,23+/m0/s1
InChIKeyJBMYBCBYNRHSCB-JAOREQHCSA-N
MW589.78 g/mol
LogP2.16
Rot. Bonds11

About (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11353798) has the molecular formula C31H51N5O6 and a molecular weight of 589.78 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID11353798
Molecular FormulaC31H51N5O6
Molecular Weight589.78 g/mol
Exact Mass589.38
IUPAC Name(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[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(=O)C(C)(C)C
InChIInChI=1S/C31H51N5O6/c1-15(2)20(24(38)30(6,7)8)34-28(42)35-23(29(3,4)5)27(41)36-14-17-19(31(17,9)10)21(36)26(40)33-18(13-16-11-12-16)22(37)25(32)39/h15-21,23H,11-14H2,1-10H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t17-,18?,19-,20-,21-,23+/m0/s1
InChIKeyJBMYBCBYNRHSCB-JAOREQHCSA-N
XLogP2.16
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.78
LogP ≤ 52.16
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)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11353798) is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[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(=O)C(C)(C)C.
What is the InChIKey of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is JBMYBCBYNRHSCB-JAOREQHCSA-N. The full InChI is InChI=1S/C31H51N5O6/c1-15(2)20(24(38)30(6,7)8)34-28(42)35-23(29(3,4)5)27(41)36-14-17-19(31(17,9)10)21(36)26(40)33-18(13-16-11-12-16)22(37)25(32)39/h15-21,23H,11-14H2,1-10H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t17-,18?,19-,20-,21-,23+/m0/s1.
What are the key properties of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 589.78 g/mol, XLogP of 2.16, 11 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)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 11353798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).