(2S)-3-[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H38F2N4O4 — CID 58909170

IUPAC(2S)-3-[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCCC(NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](N)C1CCC(F)(F)CC1)C2(C)C)C(=O)C(=O)NCC=C
InChIInChI=1S/C26H38F2N4O4/c1-5-7-8-17(21(33)23(35)30-13-6-2)31-22(34)20-18-16(25(18,3)4)14-32(20)24(36)19(29)15-9-11-26(27,28)12-10-15/h5-6,15-20H,1-2,7-14,29H2,3-4H3,(H,30,35)(H,31,34)/t16?,17?,18?,19-,20-/m0/s1
InChIKeyRHPFVAXUALVCEG-OQPPHWFISA-N
MW508.61 g/mol
LogP1.94
Rot. Bonds11

About (2S)-3-[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-3-[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58909170) has the molecular formula C26H38F2N4O4 and a molecular weight of 508.61 g/mol. Its IUPAC name is (2S)-3-[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(2S)-3-[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID58909170
Molecular FormulaC26H38F2N4O4
Molecular Weight508.61 g/mol
Exact Mass508.29
IUPAC Name(2S)-3-[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCCC(NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](N)C1CCC(F)(F)CC1)C2(C)C)C(=O)C(=O)NCC=C
InChIInChI=1S/C26H38F2N4O4/c1-5-7-8-17(21(33)23(35)30-13-6-2)31-22(34)20-18-16(25(18,3)4)14-32(20)24(36)19(29)15-9-11-26(27,28)12-10-15/h5-6,15-20H,1-2,7-14,29H2,3-4H3,(H,30,35)(H,31,34)/t16?,17?,18?,19-,20-/m0/s1
InChIKeyRHPFVAXUALVCEG-OQPPHWFISA-N
XLogP1.94
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (2S)-3-[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (2S)-3-[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58909170) is (2S)-3-[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (2S)-3-[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (2S)-3-[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCCC(NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](N)C1CCC(F)(F)CC1)C2(C)C)C(=O)C(=O)NCC=C.
What is the InChIKey of (2S)-3-[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is RHPFVAXUALVCEG-OQPPHWFISA-N. The full InChI is InChI=1S/C26H38F2N4O4/c1-5-7-8-17(21(33)23(35)30-13-6-2)31-22(34)20-18-16(25(18,3)4)14-32(20)24(36)19(29)15-9-11-26(27,28)12-10-15/h5-6,15-20H,1-2,7-14,29H2,3-4H3,(H,30,35)(H,31,34)/t16?,17?,18?,19-,20-/m0/s1.
What are the key properties of (2S)-3-[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(2S)-3-[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 508.61 g/mol, XLogP of 1.94, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58909170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).