(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H48N6O6 — CID 162685242

IUPAC(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1)C2(C)C)C(C)(C)C
InChIInChI=1S/C30H48N6O6/c1-28(2,3)22(34-27(42)35-29(4,5)6)26(41)36-14-17-19(30(17,7)8)20(36)24(39)33-18(13-15-11-12-31-23(15)38)21(37)25(40)32-16-9-10-16/h15-20,22H,9-14H2,1-8H3,(H,31,38)(H,32,40)(H,33,39)(H2,34,35,42)/t15-,17-,18-,19-,20-,22+/m0/s1
InChIKeyRUVGZALICBDNOH-HLNPNVFCSA-N
MW588.75 g/mol
LogP0.84
Rot. Bonds9

About (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 162685242) has the molecular formula C30H48N6O6 and a molecular weight of 588.75 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID162685242
Molecular FormulaC30H48N6O6
Molecular Weight588.75 g/mol
Exact Mass588.36
IUPAC Name(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1)C2(C)C)C(C)(C)C
InChIInChI=1S/C30H48N6O6/c1-28(2,3)22(34-27(42)35-29(4,5)6)26(41)36-14-17-19(30(17,7)8)20(36)24(39)33-18(13-15-11-12-31-23(15)38)21(37)25(40)32-16-9-10-16/h15-20,22H,9-14H2,1-8H3,(H,31,38)(H,32,40)(H,33,39)(H2,34,35,42)/t15-,17-,18-,19-,20-,22+/m0/s1
InChIKeyRUVGZALICBDNOH-HLNPNVFCSA-N
XLogP0.84
TPSA165.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.75
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 162685242) is (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1)C2(C)C)C(C)(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is RUVGZALICBDNOH-HLNPNVFCSA-N. The full InChI is InChI=1S/C30H48N6O6/c1-28(2,3)22(34-27(42)35-29(4,5)6)26(41)36-14-17-19(30(17,7)8)20(36)24(39)33-18(13-15-11-12-31-23(15)38)21(37)25(40)32-16-9-10-16/h15-20,22H,9-14H2,1-8H3,(H,31,38)(H,32,40)(H,33,39)(H2,34,35,42)/t15-,17-,18-,19-,20-,22+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 588.75 g/mol, XLogP of 0.84, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 162685242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).