(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

C37H46N4O8 — CID 25135110

IUPAC(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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C/C2C[C@]2(C(=O)O)NC(=O)[C@@H]2CN(C(=O)OCc3ccccc3-c3ccccc3)CCN2C1=O
InChIInChI=1S/C37H46N4O8/c1-36(2,3)49-34(46)38-29-19-11-6-4-5-10-17-27-22-37(27,33(44)45)39-31(42)30-23-40(20-21-41(30)32(29)43)35(47)48-24-26-16-12-13-18-28(26)25-14-8-7-9-15-25/h7-10,12-18,27,29-30H,4-6,11,19-24H2,1-3H3,(H,38,46)(H,39,42)(H,44,45)/b17-10+/t27?,29-,30-,37-/m0/s1
InChIKeyUZPZVTURTMCRFZ-PPQBMTMRSA-N
MW674.80 g/mol
LogP4.88
Rot. Bonds5

About (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

(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 (PubChem CID 25135110) has the molecular formula C37H46N4O8 and a molecular weight of 674.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25135110
Molecular FormulaC37H46N4O8
Molecular Weight674.80 g/mol
Exact Mass674.33
IUPAC Name(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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C/C2C[C@]2(C(=O)O)NC(=O)[C@@H]2CN(C(=O)OCc3ccccc3-c3ccccc3)CCN2C1=O
InChIInChI=1S/C37H46N4O8/c1-36(2,3)49-34(46)38-29-19-11-6-4-5-10-17-27-22-37(27,33(44)45)39-31(42)30-23-40(20-21-41(30)32(29)43)35(47)48-24-26-16-12-13-18-28(26)25-14-8-7-9-15-25/h7-10,12-18,27,29-30H,4-6,11,19-24H2,1-3H3,(H,38,46)(H,39,42)(H,44,45)/b17-10+/t27?,29-,30-,37-/m0/s1
InChIKeyUZPZVTURTMCRFZ-PPQBMTMRSA-N
XLogP4.88
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.80
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid
CID 25135054
(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-phenylmethoxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91491807
(1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70959939
(1S,4R,7Z,14R,18R)-18-(fluoren-9-ylideneamino)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 42598594
(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68792214
(1S,4R,6R,7Z,14S,18R)-18-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 59554495
(1S,4R,6S,14R,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 86573888
(1S,4R,6S,7Z,14S,18R)-18-(2,3-dihydro-1H-indene-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70973777
(1S,4R,6S,7E,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68857464
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(S)-2-methylpropane-2-sulfinamide;(1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 159236439

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C/C2C[C@]2(C(=O)O)NC(=O)[C@@H]2CN(C(=O)OCc3ccccc3-c3ccccc3)CCN2C1=O.
What is the InChIKey of (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?
The InChIKey is UZPZVTURTMCRFZ-PPQBMTMRSA-N. The full InChI is InChI=1S/C37H46N4O8/c1-36(2,3)49-34(46)38-29-19-11-6-4-5-10-17-27-22-37(27,33(44)45)39-31(42)30-23-40(20-21-41(30)32(29)43)35(47)48-24-26-16-12-13-18-28(26)25-14-8-7-9-15-25/h7-10,12-18,27,29-30H,4-6,11,19-24H2,1-3H3,(H,38,46)(H,39,42)(H,44,45)/b17-10+/t27?,29-,30-,37-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 674.80 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25135110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).