(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylideneamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H47F3N6O7S — CID 58769885

IUPAC(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylideneamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=NC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C30H47F3N6O7S/c1-16(2)19(15-38-12-9-13-47(38,45)46)36-27(44)37-23(28(3,4)5)26(43)39-14-17-20(29(17,6)7)21(39)24(41)35-18(10-11-30(31,32)33)22(40)25(42)34-8/h16-21,23H,8-15H2,1-7H3,(H,35,41)(H2,36,37,44)/t17-,18?,19+,20-,21-,23+/m0/s1
InChIKeyWZTPBTWHYLTEIP-JRCUGHPRSA-N
MW692.80 g/mol
LogP1.87
Rot. Bonds12

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylideneamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylideneamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58769885) has the molecular formula C30H47F3N6O7S and a molecular weight of 692.80 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylideneamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylideneamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID58769885
Molecular FormulaC30H47F3N6O7S
Molecular Weight692.80 g/mol
Exact Mass692.32
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylideneamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=NC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C30H47F3N6O7S/c1-16(2)19(15-38-12-9-13-47(38,45)46)36-27(44)37-23(28(3,4)5)26(43)39-14-17-20(29(17,6)7)21(39)24(41)35-18(10-11-30(31,32)33)22(40)25(42)34-8/h16-21,23H,8-15H2,1-7H3,(H,35,41)(H2,36,37,44)/t17-,18?,19+,20-,21-,23+/m0/s1
InChIKeyWZTPBTWHYLTEIP-JRCUGHPRSA-N
XLogP1.87
TPSA174.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.80
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylideneamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylideneamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58769885) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylideneamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylideneamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylideneamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=NC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)C)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylideneamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is WZTPBTWHYLTEIP-JRCUGHPRSA-N. The full InChI is InChI=1S/C30H47F3N6O7S/c1-16(2)19(15-38-12-9-13-47(38,45)46)36-27(44)37-23(28(3,4)5)26(43)39-14-17-20(29(17,6)7)21(39)24(41)35-18(10-11-30(31,32)33)22(40)25(42)34-8/h16-21,23H,8-15H2,1-7H3,(H,35,41)(H2,36,37,44)/t17-,18?,19+,20-,21-,23+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylideneamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylideneamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 692.80 g/mol, XLogP of 1.87, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylideneamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58769885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).