(3R)-3-butyl-1-[(1S,2S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione

C37H55Cl2NO7S — CID 58132679

IUPAC(3R)-3-butyl-1-[(1S,2S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione
SMILESCCCC[C@H](CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1(C3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(Cl)Cl)C(=O)C(=O)CC1CC1
InChIInChI=1S/C37H55Cl2NO7S/c1-5-6-11-24(33(44)29(43)18-23-13-14-23)19-28(42)32-31-27(37(31,38)39)22-40(32)34(45)26(35(2,3)4)20-25(41)21-36(15-8-7-9-16-36)30-12-10-17-48(30,46)47/h23-24,26-27,30-32H,5-22H2,1-4H3/t24-,26-,27?,30?,31+,32-/m1/s1
InChIKeyCTQWCXNVWKEVIH-QRBYZHROSA-N
MW728.82 g/mol
LogP6.86
Rot. Bonds16

About (3R)-3-butyl-1-[(1S,2S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione

(3R)-3-butyl-1-[(1S,2S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione (PubChem CID 58132679) has the molecular formula C37H55Cl2NO7S and a molecular weight of 728.82 g/mol. Its IUPAC name is (3R)-3-butyl-1-[(1S,2S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione.

Molecular Properties

Compound Name(3R)-3-butyl-1-[(1S,2S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione
PubChem CID58132679
Molecular FormulaC37H55Cl2NO7S
Molecular Weight728.82 g/mol
Exact Mass727.31
IUPAC Name(3R)-3-butyl-1-[(1S,2S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione
SMILESCCCC[C@H](CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1(C3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(Cl)Cl)C(=O)C(=O)CC1CC1
InChIInChI=1S/C37H55Cl2NO7S/c1-5-6-11-24(33(44)29(43)18-23-13-14-23)19-28(42)32-31-27(37(31,38)39)22-40(32)34(45)26(35(2,3)4)20-25(41)21-36(15-8-7-9-16-36)30-12-10-17-48(30,46)47/h23-24,26-27,30-32H,5-22H2,1-4H3/t24-,26-,27?,30?,31+,32-/m1/s1
InChIKeyCTQWCXNVWKEVIH-QRBYZHROSA-N
XLogP6.86
TPSA122.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.82
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-butyl-1-[(1S,2S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione?
The IUPAC name of (3R)-3-butyl-1-[(1S,2S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione (CID 58132679) is (3R)-3-butyl-1-[(1S,2S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione.
What is the SMILES notation for (3R)-3-butyl-1-[(1S,2S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione?
The canonical SMILES for (3R)-3-butyl-1-[(1S,2S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione is CCCC[C@H](CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1(C3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(Cl)Cl)C(=O)C(=O)CC1CC1.
What is the InChIKey of (3R)-3-butyl-1-[(1S,2S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione?
The InChIKey is CTQWCXNVWKEVIH-QRBYZHROSA-N. The full InChI is InChI=1S/C37H55Cl2NO7S/c1-5-6-11-24(33(44)29(43)18-23-13-14-23)19-28(42)32-31-27(37(31,38)39)22-40(32)34(45)26(35(2,3)4)20-25(41)21-36(15-8-7-9-16-36)30-12-10-17-48(30,46)47/h23-24,26-27,30-32H,5-22H2,1-4H3/t24-,26-,27?,30?,31+,32-/m1/s1.
What are the key properties of (3R)-3-butyl-1-[(1S,2S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione?
(3R)-3-butyl-1-[(1S,2S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione has a molecular weight of 728.82 g/mol, XLogP of 6.86, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-butyl-1-[(1S,2S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione is sourced from PubChem (CID 58132679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).