(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C28H38Cl2N6O6S — CID 11308309

IUPAC(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-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(Cl)Cl)C(C)(C)C)C(=O)c1nccs1
InChIInChI=1S/C28H38Cl2N6O6S/c1-12(2)17(20(38)24-32-8-9-43-24)34-26(42)35-21(27(3,4)5)25(41)36-11-14-16(28(14,29)30)18(36)23(40)33-15(10-13-6-7-13)19(37)22(31)39/h8-9,12-18,21H,6-7,10-11H2,1-5H3,(H2,31,39)(H,33,40)(H2,34,35,42)/t14-,15?,16-,17-,18-,21+/m0/s1
InChIKeyUMEGVHMNUJZMDG-JGNNWONTSA-N
MW657.62 g/mol
LogP2.03
Rot. Bonds12

About (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11308309) has the molecular formula C28H38Cl2N6O6S and a molecular weight of 657.62 g/mol. Its IUPAC name is (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID11308309
Molecular FormulaC28H38Cl2N6O6S
Molecular Weight657.62 g/mol
Exact Mass656.20
IUPAC Name(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-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(Cl)Cl)C(C)(C)C)C(=O)c1nccs1
InChIInChI=1S/C28H38Cl2N6O6S/c1-12(2)17(20(38)24-32-8-9-43-24)34-26(42)35-21(27(3,4)5)25(41)36-11-14-16(28(14,29)30)18(36)23(40)33-15(10-13-6-7-13)19(37)22(31)39/h8-9,12-18,21H,6-7,10-11H2,1-5H3,(H2,31,39)(H,33,40)(H2,34,35,42)/t14-,15?,16-,17-,18-,21+/m0/s1
InChIKeyUMEGVHMNUJZMDG-JGNNWONTSA-N
XLogP2.03
TPSA180.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.62
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11308309) is (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-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(Cl)Cl)C(C)(C)C)C(=O)c1nccs1.
What is the InChIKey of (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is UMEGVHMNUJZMDG-JGNNWONTSA-N. The full InChI is InChI=1S/C28H38Cl2N6O6S/c1-12(2)17(20(38)24-32-8-9-43-24)34-26(42)35-21(27(3,4)5)25(41)36-11-14-16(28(14,29)30)18(36)23(40)33-15(10-13-6-7-13)19(37)22(31)39/h8-9,12-18,21H,6-7,10-11H2,1-5H3,(H2,31,39)(H,33,40)(H2,34,35,42)/t14-,15?,16-,17-,18-,21+/m0/s1.
What are the key properties of (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 657.62 g/mol, XLogP of 2.03, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 11308309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).