(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H53F3N6O6 — CID 58845936

IUPAC(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=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](C(=O)NC(C)C)C(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C33H53F3N6O6/c1-12-15-37-26(45)22(43)19(13-14-33(34,35)36)39-25(44)21-20-18(32(20,10)11)16-42(21)28(47)24(31(7,8)9)41-29(48)40-23(30(4,5)6)27(46)38-17(2)3/h12,17-21,23-24H,1,13-16H2,2-11H3,(H,37,45)(H,38,46)(H,39,44)(H2,40,41,48)/t18-,19?,20-,21-,23+,24+/m0/s1
InChIKeyFKGSAYRXLLWHEY-KMJDRDPYSA-N
MW686.82 g/mol
LogP2.82
Rot. Bonds13

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58845936) has the molecular formula C33H53F3N6O6 and a molecular weight of 686.82 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID58845936
Molecular FormulaC33H53F3N6O6
Molecular Weight686.82 g/mol
Exact Mass686.40
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=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](C(=O)NC(C)C)C(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C33H53F3N6O6/c1-12-15-37-26(45)22(43)19(13-14-33(34,35)36)39-25(44)21-20-18(32(20,10)11)16-42(21)28(47)24(31(7,8)9)41-29(48)40-23(30(4,5)6)27(46)38-17(2)3/h12,17-21,23-24H,1,13-16H2,2-11H3,(H,37,45)(H,38,46)(H,39,44)(H2,40,41,48)/t18-,19?,20-,21-,23+,24+/m0/s1
InChIKeyFKGSAYRXLLWHEY-KMJDRDPYSA-N
XLogP2.82
TPSA165.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.82
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58845936) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=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](C(=O)NC(C)C)C(C)(C)C)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is FKGSAYRXLLWHEY-KMJDRDPYSA-N. The full InChI is InChI=1S/C33H53F3N6O6/c1-12-15-37-26(45)22(43)19(13-14-33(34,35)36)39-25(44)21-20-18(32(20,10)11)16-42(21)28(47)24(31(7,8)9)41-29(48)40-23(30(4,5)6)27(46)38-17(2)3/h12,17-21,23-24H,1,13-16H2,2-11H3,(H,37,45)(H,38,46)(H,39,44)(H2,40,41,48)/t18-,19?,20-,21-,23+,24+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 686.82 g/mol, XLogP of 2.82, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58845936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).