tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate

C29H43F2N3O6 — CID 58263309

IUPACtert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCC(F)(F)CC1
InChIInChI=1S/C29H43F2N3O6/c1-27(2,3)40-26(39)33-21(16-8-10-29(30,31)11-9-16)25(38)34-14-18-20(28(18,4)5)22(34)19(35)13-17(12-15-6-7-15)23(36)24(32)37/h15-18,20-22H,6-14H2,1-5H3,(H2,32,37)(H,33,39)/t17?,18-,20-,21-,22+/m0/s1
InChIKeyYSKOTMOWCCDFEK-KGZGCZEESA-N
MW567.67 g/mol
LogP3.62
Rot. Bonds10

About tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate (PubChem CID 58263309) has the molecular formula C29H43F2N3O6 and a molecular weight of 567.67 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
PubChem CID58263309
Molecular FormulaC29H43F2N3O6
Molecular Weight567.67 g/mol
Exact Mass567.31
IUPAC Nametert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCC(F)(F)CC1
InChIInChI=1S/C29H43F2N3O6/c1-27(2,3)40-26(39)33-21(16-8-10-29(30,31)11-9-16)25(38)34-14-18-20(28(18,4)5)22(34)19(35)13-17(12-15-6-7-15)23(36)24(32)37/h15-18,20-22H,6-14H2,1-5H3,(H2,32,37)(H,33,39)/t17?,18-,20-,21-,22+/m0/s1
InChIKeyYSKOTMOWCCDFEK-KGZGCZEESA-N
XLogP3.62
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.67
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate (CID 58263309) is tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?
The InChIKey is YSKOTMOWCCDFEK-KGZGCZEESA-N. The full InChI is InChI=1S/C29H43F2N3O6/c1-27(2,3)40-26(39)33-21(16-8-10-29(30,31)11-9-16)25(38)34-14-18-20(28(18,4)5)22(34)19(35)13-17(12-15-6-7-15)23(36)24(32)37/h15-18,20-22H,6-14H2,1-5H3,(H2,32,37)(H,33,39)/t17?,18-,20-,21-,22+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate has a molecular weight of 567.67 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 58263309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).