1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1H-imidazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide

C38H48N6O8 — CID 169122558

IUPAC1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1H-imidazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1C2COC3OC[C@@H]1C3C2)C(=O)N1CCCC1C(=O)NC(CC1CCCNC1=O)C(=O)C(=O)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C38H48N6O8/c1-38(2,3)31(43-35(49)28-22-15-23-24(28)19-52-37(23)51-18-22)36(50)44-14-8-12-27(44)34(48)42-25(16-21-11-7-13-39-33(21)47)29(45)30(46)32-40-17-26(41-32)20-9-5-4-6-10-20/h4-6,9-10,17,21-25,27-28,31,37H,7-8,11-16,18-19H2,1-3H3,(H,39,47)(H,40,41)(H,42,48)(H,43,49)/t21?,22?,23?,24-,25?,27?,28?,31-,37?/m1/s1
InChIKeyHRLCJBRLOBYEGB-KPUGYNHHSA-N
MW716.84 g/mol
LogP2.01
Rot. Bonds11

About 1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1H-imidazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide

1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1H-imidazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 169122558) has the molecular formula C38H48N6O8 and a molecular weight of 716.84 g/mol. Its IUPAC name is 1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1H-imidazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1H-imidazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide
PubChem CID169122558
Molecular FormulaC38H48N6O8
Molecular Weight716.84 g/mol
Exact Mass716.35
IUPAC Name1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1H-imidazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1C2COC3OC[C@@H]1C3C2)C(=O)N1CCCC1C(=O)NC(CC1CCCNC1=O)C(=O)C(=O)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C38H48N6O8/c1-38(2,3)31(43-35(49)28-22-15-23-24(28)19-52-37(23)51-18-22)36(50)44-14-8-12-27(44)34(48)42-25(16-21-11-7-13-39-33(21)47)29(45)30(46)32-40-17-26(41-32)20-9-5-4-6-10-20/h4-6,9-10,17,21-25,27-28,31,37H,7-8,11-16,18-19H2,1-3H3,(H,39,47)(H,40,41)(H,42,48)(H,43,49)/t21?,22?,23?,24-,25?,27?,28?,31-,37?/m1/s1
InChIKeyHRLCJBRLOBYEGB-KPUGYNHHSA-N
XLogP2.01
TPSA188.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.84
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1H-imidazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-[[(4R,7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide
CID 172548433
(4R)-1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide
CID 169122567
(4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-thiazol-2-yl)butan-2-yl]-4-(dipropylamino)pyrrolidine-2-carboxamide;ethane
CID 169122553
N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-imidazole-2-carboxamide
CID 167141632
(2S,4R)-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-1-[(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide
CID 169122547
(2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 176958760
benzyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143102484
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3S)-4-methyl-2-phenylpent-1-en-3-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 70320129
(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]-4-methylpentanamide
CID 169122626
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70332502
1-[(2S)-2-(1-cyclohexylethylamino)-2-cyclopentylacetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pyrrolidine-2-carboxamide
CID 176958834
(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-(oxetane-3-carbonylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167424899

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1H-imidazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1H-imidazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide (CID 169122558) is 1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1H-imidazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1H-imidazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1H-imidazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide is CC(C)(C)[C@H](NC(=O)C1C2COC3OC[C@@H]1C3C2)C(=O)N1CCCC1C(=O)NC(CC1CCCNC1=O)C(=O)C(=O)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1H-imidazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is HRLCJBRLOBYEGB-KPUGYNHHSA-N. The full InChI is InChI=1S/C38H48N6O8/c1-38(2,3)31(43-35(49)28-22-15-23-24(28)19-52-37(23)51-18-22)36(50)44-14-8-12-27(44)34(48)42-25(16-21-11-7-13-39-33(21)47)29(45)30(46)32-40-17-26(41-32)20-9-5-4-6-10-20/h4-6,9-10,17,21-25,27-28,31,37H,7-8,11-16,18-19H2,1-3H3,(H,39,47)(H,40,41)(H,42,48)(H,43,49)/t21?,22?,23?,24-,25?,27?,28?,31-,37?/m1/s1.
What are the key properties of 1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1H-imidazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide?
1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1H-imidazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 716.84 g/mol, XLogP of 2.01, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1H-imidazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169122558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).