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

C29H47N5O6 — CID 23644720

IUPAC(1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)NC(C(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(C)C
InChIInChI=1S/C29H47N5O6/c1-14(2)20(31-15(3)35)25(38)33-23(28(4,5)6)27(40)34-13-17-19(29(17,7)8)21(34)26(39)32-18(22(36)24(30)37)12-16-10-9-11-16/h14,16-21,23H,9-13H2,1-8H3,(H2,30,37)(H,31,35)(H,32,39)(H,33,38)/t17-,18?,19-,20?,21?,23?/m0/s1
InChIKeyMXKUJVFSHRQBEK-MDJKMVEMSA-N
MW561.72 g/mol
LogP0.89
Rot. Bonds11

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

(1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 23644720) has the molecular formula C29H47N5O6 and a molecular weight of 561.72 g/mol. Its IUPAC name is (1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID23644720
Molecular FormulaC29H47N5O6
Molecular Weight561.72 g/mol
Exact Mass561.35
IUPAC Name(1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)NC(C(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(C)C
InChIInChI=1S/C29H47N5O6/c1-14(2)20(31-15(3)35)25(38)33-23(28(4,5)6)27(40)34-13-17-19(29(17,7)8)21(34)26(39)32-18(22(36)24(30)37)12-16-10-9-11-16/h14,16-21,23H,9-13H2,1-8H3,(H2,30,37)(H,31,35)(H,32,39)(H,33,38)/t17-,18?,19-,20?,21?,23?/m0/s1
InChIKeyMXKUJVFSHRQBEK-MDJKMVEMSA-N
XLogP0.89
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.72
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 23644720) is (1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(=O)NC(C(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(C)C.
What is the InChIKey of (1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is MXKUJVFSHRQBEK-MDJKMVEMSA-N. The full InChI is InChI=1S/C29H47N5O6/c1-14(2)20(31-15(3)35)25(38)33-23(28(4,5)6)27(40)34-13-17-19(29(17,7)8)21(34)26(39)32-18(22(36)24(30)37)12-16-10-9-11-16/h14,16-21,23H,9-13H2,1-8H3,(H2,30,37)(H,31,35)(H,32,39)(H,33,38)/t17-,18?,19-,20?,21?,23?/m0/s1.
What are the key properties of (1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 561.72 g/mol, XLogP of 0.89, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 23644720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).