(1S,4S,6R,14S,18S)-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]nonadecane-4-carboxylic acid

C39H46N8O6 — CID 11158401

IUPAC(1S,4S,6R,14S,18S)-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]nonadecane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4cc(-c5ccccc5)nc5ccccc45)n3)CN2C1=O
InChIInChI=1S/C39H46N8O6/c1-38(2,3)53-37(52)41-30-19-11-6-4-5-10-16-25-22-39(25,36(50)51)42-34(48)32-20-26(23-46(32)35(30)49)47-44-33(43-45-47)28-21-31(24-14-8-7-9-15-24)40-29-18-13-12-17-27(28)29/h7-9,12-15,17-18,21,25-26,30,32H,4-6,10-11,16,19-20,22-23H2,1-3H3,(H,41,52)(H,42,48)(H,50,51)/t25-,26+,30+,32+,39+/m1/s1
InChIKeyZXWLDAATZHDUHQ-GNQJVUTLSA-N
MW722.85 g/mol
LogP5.29
Rot. Bonds5

About (1S,4S,6R,14S,18S)-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]nonadecane-4-carboxylic acid

(1S,4S,6R,14S,18S)-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]nonadecane-4-carboxylic acid (PubChem CID 11158401) has the molecular formula C39H46N8O6 and a molecular weight of 722.85 g/mol. Its IUPAC name is (1S,4S,6R,14S,18S)-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]nonadecane-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,6R,14S,18S)-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]nonadecane-4-carboxylic acid
PubChem CID11158401
Molecular FormulaC39H46N8O6
Molecular Weight722.85 g/mol
Exact Mass722.35
IUPAC Name(1S,4S,6R,14S,18S)-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]nonadecane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4cc(-c5ccccc5)nc5ccccc45)n3)CN2C1=O
InChIInChI=1S/C39H46N8O6/c1-38(2,3)53-37(52)41-30-19-11-6-4-5-10-16-25-22-39(25,36(50)51)42-34(48)32-20-26(23-46(32)35(30)49)47-44-33(43-45-47)28-21-31(24-14-8-7-9-15-24)40-29-18-13-12-17-27(28)29/h7-9,12-15,17-18,21,25-26,30,32H,4-6,10-11,16,19-20,22-23H2,1-3H3,(H,41,52)(H,42,48)(H,50,51)/t25-,26+,30+,32+,39+/m1/s1
InChIKeyZXWLDAATZHDUHQ-GNQJVUTLSA-N
XLogP5.29
TPSA181.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.85
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (1S,4S,6R,14S,18S)-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]nonadecane-4-carboxylic acid with MolForge

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Related Compounds

(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
(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,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,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
(1S,4S,6S,7Z,14R,18S)-18-[5-[3,5-bis(trifluoromethyl)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 15975111
(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
(1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(prop-2-ynylamino)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 11411170
(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,6S,14S,18R)-18-[5-[4-(dimethylamino)-3,5-difluorophenyl]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 91232979
(1S,4R,6S,9Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-9-ene-4-carboxylic acid
CID 101351269
(3S,8Z,10R,13S,15R)-10-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-15-[5-(5-phenylthiophen-2-yl)tetrazol-2-yl]-1,11-diazabicyclo[11.3.0]hexadec-8-ene-10-carboxylic acid
CID 70960633
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,14S,18S)-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]nonadecane-4-carboxylic acid?
The IUPAC name of (1S,4S,6R,14S,18S)-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]nonadecane-4-carboxylic acid (CID 11158401) is (1S,4S,6R,14S,18S)-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]nonadecane-4-carboxylic acid.
What is the SMILES notation for (1S,4S,6R,14S,18S)-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]nonadecane-4-carboxylic acid?
The canonical SMILES for (1S,4S,6R,14S,18S)-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]nonadecane-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4cc(-c5ccccc5)nc5ccccc45)n3)CN2C1=O.
What is the InChIKey of (1S,4S,6R,14S,18S)-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]nonadecane-4-carboxylic acid?
The InChIKey is ZXWLDAATZHDUHQ-GNQJVUTLSA-N. The full InChI is InChI=1S/C39H46N8O6/c1-38(2,3)53-37(52)41-30-19-11-6-4-5-10-16-25-22-39(25,36(50)51)42-34(48)32-20-26(23-46(32)35(30)49)47-44-33(43-45-47)28-21-31(24-14-8-7-9-15-24)40-29-18-13-12-17-27(28)29/h7-9,12-15,17-18,21,25-26,30,32H,4-6,10-11,16,19-20,22-23H2,1-3H3,(H,41,52)(H,42,48)(H,50,51)/t25-,26+,30+,32+,39+/m1/s1.
What are the key properties of (1S,4S,6R,14S,18S)-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]nonadecane-4-carboxylic acid?
(1S,4S,6R,14S,18S)-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]nonadecane-4-carboxylic acid has a molecular weight of 722.85 g/mol, XLogP of 5.29, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,14S,18S)-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]nonadecane-4-carboxylic acid is sourced from PubChem (CID 11158401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).