(3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C38H57N7O7 — CID 11563929

IUPAC(3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C38H57N7O7/c1-37(2,3)31(42-36(52)43-38(4,5)6)35(51)45-25-18-17-24(20-25)29(45)32(48)40-26(19-22-13-12-14-22)30(47)33(49)39-21-27(46)41-28(34(50)44(7)8)23-15-10-9-11-16-23/h9-11,15-16,22,24-26,28-29,31H,12-14,17-21H2,1-8H3,(H,39,49)(H,40,48)(H,41,46)(H2,42,43,52)/t24?,25?,26?,28-,29-,31+/m0/s1
InChIKeyBHWFBUYKOSMKDR-ZOOBLFDKSA-N
MW723.92 g/mol
LogP2.18
Rot. Bonds13

About (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 11563929) has the molecular formula C38H57N7O7 and a molecular weight of 723.92 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID11563929
Molecular FormulaC38H57N7O7
Molecular Weight723.92 g/mol
Exact Mass723.43
IUPAC Name(3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C38H57N7O7/c1-37(2,3)31(42-36(52)43-38(4,5)6)35(51)45-25-18-17-24(20-25)29(45)32(48)40-26(19-22-13-12-14-22)30(47)33(49)39-21-27(46)41-28(34(50)44(7)8)23-15-10-9-11-16-23/h9-11,15-16,22,24-26,28-29,31H,12-14,17-21H2,1-8H3,(H,39,49)(H,40,48)(H,41,46)(H2,42,43,52)/t24?,25?,26?,28-,29-,31+/m0/s1
InChIKeyBHWFBUYKOSMKDR-ZOOBLFDKSA-N
XLogP2.18
TPSA186.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.92
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 11563929) is (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)c1ccccc1.
What is the InChIKey of (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is BHWFBUYKOSMKDR-ZOOBLFDKSA-N. The full InChI is InChI=1S/C38H57N7O7/c1-37(2,3)31(42-36(52)43-38(4,5)6)35(51)45-25-18-17-24(20-25)29(45)32(48)40-26(19-22-13-12-14-22)30(47)33(49)39-21-27(46)41-28(34(50)44(7)8)23-15-10-9-11-16-23/h9-11,15-16,22,24-26,28-29,31H,12-14,17-21H2,1-8H3,(H,39,49)(H,40,48)(H,41,46)(H2,42,43,52)/t24?,25?,26?,28-,29-,31+/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 723.92 g/mol, XLogP of 2.18, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 11563929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).