1-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

C37H54F3N3O6 — CID 162043525

IUPAC1-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILESC=CCCC(=O)C(=O)C(CCC(F)(F)F)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C1CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C37H54F3N3O6/c1-7-8-14-25(44)30(46)23(17-18-37(38,39)40)19-26(45)29-27-24(36(27,5)6)20-43(29)33(48)32(35(2,3)4)42-34(49)41-28(31(47)22-15-16-22)21-12-10-9-11-13-21/h7,21-24,27-29,32H,1,8-20H2,2-6H3,(H2,41,42,49)/t23?,24-,27-,28-,29+,32+/m0/s1
InChIKeyYXPCTAQTGLDYSQ-SSPOCLOYSA-N
MW693.85 g/mol
LogP6.13
Rot. Bonds16

About 1-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

1-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (PubChem CID 162043525) has the molecular formula C37H54F3N3O6 and a molecular weight of 693.85 g/mol. Its IUPAC name is 1-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
PubChem CID162043525
Molecular FormulaC37H54F3N3O6
Molecular Weight693.85 g/mol
Exact Mass693.40
IUPAC Name1-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILESC=CCCC(=O)C(=O)C(CCC(F)(F)F)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C1CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C37H54F3N3O6/c1-7-8-14-25(44)30(46)23(17-18-37(38,39)40)19-26(45)29-27-24(36(27,5)6)20-43(29)33(48)32(35(2,3)4)42-34(49)41-28(31(47)22-15-16-22)21-12-10-9-11-13-21/h7,21-24,27-29,32H,1,8-20H2,2-6H3,(H2,41,42,49)/t23?,24-,27-,28-,29+,32+/m0/s1
InChIKeyYXPCTAQTGLDYSQ-SSPOCLOYSA-N
XLogP6.13
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.85
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 1-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
The IUPAC name of 1-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (CID 162043525) is 1-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is C=CCCC(=O)C(=O)C(CCC(F)(F)F)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C1CCCCC1)C(C)(C)C)C2(C)C.
What is the InChIKey of 1-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
The InChIKey is YXPCTAQTGLDYSQ-SSPOCLOYSA-N. The full InChI is InChI=1S/C37H54F3N3O6/c1-7-8-14-25(44)30(46)23(17-18-37(38,39)40)19-26(45)29-27-24(36(27,5)6)20-43(29)33(48)32(35(2,3)4)42-34(49)41-28(31(47)22-15-16-22)21-12-10-9-11-13-21/h7,21-24,27-29,32H,1,8-20H2,2-6H3,(H2,41,42,49)/t23?,24-,27-,28-,29+,32+/m0/s1.
What are the key properties of 1-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
1-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea has a molecular weight of 693.85 g/mol, XLogP of 6.13, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 162043525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).