(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H56N6O6 — CID 46225546

IUPAC(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN(C)C(C)=O)C(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C33H56N6O6/c1-13-15-21(25(41)28(43)34-16-14-2)35-27(42)24-23-20(33(23,10)11)17-39(24)29(44)26(32(7,8)9)37-30(45)36-22(31(4,5)6)18-38(12)19(3)40/h14,20-24,26H,2,13,15-18H2,1,3-12H3,(H,34,43)(H,35,42)(H2,36,37,45)/t20-,21?,22-,23-,24-,26+/m0/s1
InChIKeyMTZYJFLQTKCJPS-JPUJIRCBSA-N
MW632.85 g/mol
LogP2.23
Rot. Bonds13

About (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 46225546) has the molecular formula C33H56N6O6 and a molecular weight of 632.85 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID46225546
Molecular FormulaC33H56N6O6
Molecular Weight632.85 g/mol
Exact Mass632.43
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN(C)C(C)=O)C(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C33H56N6O6/c1-13-15-21(25(41)28(43)34-16-14-2)35-27(42)24-23-20(33(23,10)11)17-39(24)29(44)26(32(7,8)9)37-30(45)36-22(31(4,5)6)18-38(12)19(3)40/h14,20-24,26H,2,13,15-18H2,1,3-12H3,(H,34,43)(H,35,42)(H2,36,37,45)/t20-,21?,22-,23-,24-,26+/m0/s1
InChIKeyMTZYJFLQTKCJPS-JPUJIRCBSA-N
XLogP2.23
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.85
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 46225546) is (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN(C)C(C)=O)C(C)(C)C)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is MTZYJFLQTKCJPS-JPUJIRCBSA-N. The full InChI is InChI=1S/C33H56N6O6/c1-13-15-21(25(41)28(43)34-16-14-2)35-27(42)24-23-20(33(23,10)11)17-39(24)29(44)26(32(7,8)9)37-30(45)36-22(31(4,5)6)18-38(12)19(3)40/h14,20-24,26H,2,13,15-18H2,1,3-12H3,(H,34,43)(H,35,42)(H2,36,37,45)/t20-,21?,22-,23-,24-,26+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 632.85 g/mol, XLogP of 2.23, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 46225546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).