(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methane;2-phenylethanol;2-phenylethyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C79H100N14O13 — CID 158090382

IUPAC(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methane;2-phenylethanol;2-phenylethyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESC.O=C(N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](n3nnc(-c4ccccc4)n3)CN2C1=O)OC1CCCC1.O=C(N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)OCCc2ccccc2)NC(=O)[C@@H]2C[C@@H](n3nnc(-c4ccccc4)n3)CN2C1=O)OC1CCCC1.OCCc1ccccc1
InChIInChI=1S/C39H47N7O6.C31H39N7O6.C8H10O.CH4/c47-35-33-24-30(46-43-34(42-44-46)28-16-8-5-9-17-28)26-45(33)36(48)32(40-38(50)52-31-19-12-13-20-31)21-11-3-1-2-10-18-29-25-39(29,41-35)37(49)51-23-22-27-14-6-4-7-15-27;39-27-25-17-22(38-35-26(34-36-38)20-11-5-4-6-12-20)19-37(25)28(40)24(32-30(43)44-23-14-9-10-15-23)16-8-3-1-2-7-13-21-18-31(21,33-27)29(41)42;9-7-6-8-4-2-1-3-5-8;/h4-10,14-18,29-33H,1-3,11-13,19-26H2,(H,40,50)(H,41,47);4-7,11-13,21-25H,1-3,8-10,14-19H2,(H,32,43)(H,33,39)(H,41,42);1-5,9H,6-7H2;1H4/b18-10-;13-7-;;/t29?,30-,32+,33+,39-;21?,22-,24+,25+,31-;;/m11../s1
InChIKeyFOALETOXPZREQE-QCIXKFMYSA-N
MW1453.75 g/mol
LogP9.56
Rot. Bonds15

About (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methane;2-phenylethanol;2-phenylethyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methane;2-phenylethanol;2-phenylethyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 158090382) has the molecular formula C79H100N14O13 and a molecular weight of 1453.75 g/mol. Its IUPAC name is (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methane;2-phenylethanol;2-phenylethyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Name(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methane;2-phenylethanol;2-phenylethyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID158090382
Molecular FormulaC79H100N14O13
Molecular Weight1453.75 g/mol
Exact Mass1452.76
IUPAC Name(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methane;2-phenylethanol;2-phenylethyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESC.O=C(N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](n3nnc(-c4ccccc4)n3)CN2C1=O)OC1CCCC1.O=C(N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)OCCc2ccccc2)NC(=O)[C@@H]2C[C@@H](n3nnc(-c4ccccc4)n3)CN2C1=O)OC1CCCC1.OCCc1ccccc1
InChIInChI=1S/C39H47N7O6.C31H39N7O6.C8H10O.CH4/c47-35-33-24-30(46-43-34(42-44-46)28-16-8-5-9-17-28)26-45(33)36(48)32(40-38(50)52-31-19-12-13-20-31)21-11-3-1-2-10-18-29-25-39(29,41-35)37(49)51-23-22-27-14-6-4-7-15-27;39-27-25-17-22(38-35-26(34-36-38)20-11-5-4-6-12-20)19-37(25)28(40)24(32-30(43)44-23-14-9-10-15-23)16-8-3-1-2-7-13-21-18-31(21,33-27)29(41)42;9-7-6-8-4-2-1-3-5-8;/h4-10,14-18,29-33H,1-3,11-13,19-26H2,(H,40,50)(H,41,47);4-7,11-13,21-25H,1-3,8-10,14-19H2,(H,32,43)(H,33,39)(H,41,42);1-5,9H,6-7H2;1H4/b18-10-;13-7-;;/t29?,30-,32+,33+,39-;21?,22-,24+,25+,31-;;/m11../s1
InChIKeyFOALETOXPZREQE-QCIXKFMYSA-N
XLogP9.56
TPSA346.51 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001453.75
LogP ≤ 59.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methane;2-phenylethanol;2-phenylethyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate with MolForge

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Related Compounds

cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(benzylsulfonylcarbamoyl)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methane;phenylmethanesulfonamide
CID 159413985
(1S,4R,6S,14S,18R)-18-(4-bromo-5-phenyltriazol-2-yl)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 90821609
(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-phenoxyphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 90966353
(1S,4S,6S,7Z,14R,18S)-18-[5-(4-ethoxyphenyl)tetrazol-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 15975006
(1S,4S,6S,7Z,14S,18S)-18-[5-[3-bromo-4-(2-hydroxyethoxy)phenyl]tetrazol-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 11216342
(1S,4S,6S,14R,18S)-18-[5-[3-bromo-4-(2-hydroxyethoxy)phenyl]tetrazol-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 91117631
(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-thiophen-3-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91154801
(1S,4S,6S,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91575297
(7Z,18R)-18-[5-(3-methoxyphenyl)tetrazol-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 10326587
(1S,4S,6S,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-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 90693635
(7Z,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(2-phenylquinolin-4-yl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 10462579
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methane;2-phenylethanol;2-phenylethyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The IUPAC name of (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methane;2-phenylethanol;2-phenylethyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 158090382) is (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methane;2-phenylethanol;2-phenylethyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.
What is the SMILES notation for (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methane;2-phenylethanol;2-phenylethyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The canonical SMILES for (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methane;2-phenylethanol;2-phenylethyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is C.O=C(N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](n3nnc(-c4ccccc4)n3)CN2C1=O)OC1CCCC1.O=C(N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)OCCc2ccccc2)NC(=O)[C@@H]2C[C@@H](n3nnc(-c4ccccc4)n3)CN2C1=O)OC1CCCC1.OCCc1ccccc1.
What is the InChIKey of (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methane;2-phenylethanol;2-phenylethyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is FOALETOXPZREQE-QCIXKFMYSA-N. The full InChI is InChI=1S/C39H47N7O6.C31H39N7O6.C8H10O.CH4/c47-35-33-24-30(46-43-34(42-44-46)28-16-8-5-9-17-28)26-45(33)36(48)32(40-38(50)52-31-19-12-13-20-31)21-11-3-1-2-10-18-29-25-39(29,41-35)37(49)51-23-22-27-14-6-4-7-15-27;39-27-25-17-22(38-35-26(34-36-38)20-11-5-4-6-12-20)19-37(25)28(40)24(32-30(43)44-23-14-9-10-15-23)16-8-3-1-2-7-13-21-18-31(21,33-27)29(41)42;9-7-6-8-4-2-1-3-5-8;/h4-10,14-18,29-33H,1-3,11-13,19-26H2,(H,40,50)(H,41,47);4-7,11-13,21-25H,1-3,8-10,14-19H2,(H,32,43)(H,33,39)(H,41,42);1-5,9H,6-7H2;1H4/b18-10-;13-7-;;/t29?,30-,32+,33+,39-;21?,22-,24+,25+,31-;;/m11../s1.
What are the key properties of (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methane;2-phenylethanol;2-phenylethyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methane;2-phenylethanol;2-phenylethyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 1453.75 g/mol, XLogP of 9.56, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methane;2-phenylethanol;2-phenylethyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-phenyltetrazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 158090382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).