(4-phenylphenyl)methyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate

C40H51N5O9S — CID 25134413

IUPAC(4-phenylphenyl)methyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C/C2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2CN(C(=O)OCc3ccc(-c4ccccc4)cc3)CCN2C1=O
InChIInChI=1S/C40H51N5O9S/c1-39(2,3)54-37(49)41-32-15-11-6-4-5-10-14-30-24-40(30,36(48)43-55(51,52)31-20-21-31)42-34(46)33-25-44(22-23-45(33)35(32)47)38(50)53-26-27-16-18-29(19-17-27)28-12-8-7-9-13-28/h7-10,12-14,16-19,30-33H,4-6,11,15,20-26H2,1-3H3,(H,41,49)(H,42,46)(H,43,48)/b14-10+/t30?,32-,33-,40-/m0/s1
InChIKeyKMJDKMFTGZIOAZ-QCXLIWLHSA-N
MW777.94 g/mol
LogP4.40
Rot. Bonds7

About (4-phenylphenyl)methyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate

(4-phenylphenyl)methyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate (PubChem CID 25134413) has the molecular formula C40H51N5O9S and a molecular weight of 777.94 g/mol. Its IUPAC name is (4-phenylphenyl)methyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate.

Molecular Properties

Compound Name(4-phenylphenyl)methyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate
PubChem CID25134413
Molecular FormulaC40H51N5O9S
Molecular Weight777.94 g/mol
Exact Mass777.34
IUPAC Name(4-phenylphenyl)methyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C/C2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2CN(C(=O)OCc3ccc(-c4ccccc4)cc3)CCN2C1=O
InChIInChI=1S/C40H51N5O9S/c1-39(2,3)54-37(49)41-32-15-11-6-4-5-10-14-30-24-40(30,36(48)43-55(51,52)31-20-21-31)42-34(46)33-25-44(22-23-45(33)35(32)47)38(50)53-26-27-16-18-29(19-17-27)28-12-8-7-9-13-28/h7-10,12-14,16-19,30-33H,4-6,11,15,20-26H2,1-3H3,(H,41,49)(H,42,46)(H,43,48)/b14-10+/t30?,32-,33-,40-/m0/s1
InChIKeyKMJDKMFTGZIOAZ-QCXLIWLHSA-N
XLogP4.40
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500777.94
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4-phenylphenyl)methyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate with MolForge

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Related Compounds

(1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-19-[(2-phenylphenyl)methoxycarbonyl]-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid
CID 25135110
tert-butyl N-[(1S,4R,6R,7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 58828375
naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopropyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate
CID 25134639
(1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylmethoxycarbonyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid
CID 25135000
naphthalen-1-ylmethyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate
CID 25134701
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-benzamido-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70949787
tert-butyl N-[(1S,4R,6R,7Z)-4-(benzenesulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 58828299
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[benzyl(methyl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70826721
tert-butyl N-[(4R,6S,14S)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90777549
2-[(4S,7S,13Z)-1-(cyclopropylsulfonylcarbamoyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-4-yl]ethyl 1,3-dihydroisoindole-2-carboxylate
CID 143849639
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70949809
4-O-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 91601009

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl)methyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate?
The IUPAC name of (4-phenylphenyl)methyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate (CID 25134413) is (4-phenylphenyl)methyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate.
What is the SMILES notation for (4-phenylphenyl)methyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate?
The canonical SMILES for (4-phenylphenyl)methyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C/C2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2CN(C(=O)OCc3ccc(-c4ccccc4)cc3)CCN2C1=O.
What is the InChIKey of (4-phenylphenyl)methyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate?
The InChIKey is KMJDKMFTGZIOAZ-QCXLIWLHSA-N. The full InChI is InChI=1S/C40H51N5O9S/c1-39(2,3)54-37(49)41-32-15-11-6-4-5-10-14-30-24-40(30,36(48)43-55(51,52)31-20-21-31)42-34(46)33-25-44(22-23-45(33)35(32)47)38(50)53-26-27-16-18-29(19-17-27)28-12-8-7-9-13-28/h7-10,12-14,16-19,30-33H,4-6,11,15,20-26H2,1-3H3,(H,41,49)(H,42,46)(H,43,48)/b14-10+/t30?,32-,33-,40-/m0/s1.
What are the key properties of (4-phenylphenyl)methyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate?
(4-phenylphenyl)methyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate has a molecular weight of 777.94 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl)methyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate is sourced from PubChem (CID 25134413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).