(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

C32H39BrN6O6 — CID 90821609

IUPAC(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
SMILESO=C(N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](n3nc(Br)c(-c4ccccc4)n3)CN2C1=O)OC1CCCC1
InChIInChI=1S/C32H39BrN6O6/c33-27-26(20-11-5-4-6-12-20)36-39(37-27)22-17-25-28(40)35-32(30(42)43)18-21(32)13-7-2-1-3-8-16-24(29(41)38(25)19-22)34-31(44)45-23-14-9-10-15-23/h4-7,11-13,21-25H,1-3,8-10,14-19H2,(H,34,44)(H,35,40)(H,42,43)/t21-,22-,24+,25+,32-/m1/s1
InChIKeyYKKPGHZMYBNWRQ-XGPWSSKLSA-N
MW683.60 g/mol
LogP4.37
Rot. Bonds5

About (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

(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 (PubChem CID 90821609) has the molecular formula C32H39BrN6O6 and a molecular weight of 683.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90821609
Molecular FormulaC32H39BrN6O6
Molecular Weight683.60 g/mol
Exact Mass682.21
IUPAC Name(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
SMILESO=C(N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](n3nc(Br)c(-c4ccccc4)n3)CN2C1=O)OC1CCCC1
InChIInChI=1S/C32H39BrN6O6/c33-27-26(20-11-5-4-6-12-20)36-39(37-27)22-17-25-28(40)35-32(30(42)43)18-21(32)13-7-2-1-3-8-16-24(29(41)38(25)19-22)34-31(44)45-23-14-9-10-15-23/h4-7,11-13,21-25H,1-3,8-10,14-19H2,(H,34,44)(H,35,40)(H,42,43)/t21-,22-,24+,25+,32-/m1/s1
InChIKeyYKKPGHZMYBNWRQ-XGPWSSKLSA-N
XLogP4.37
TPSA155.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.60
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,4S,6S,7Z,14S,18S)-18-[4-[4-(dimethylamino)phenyl]-5-phenyltriazol-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 11216265
cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[4-(6-methoxy-3-pyridinyl)-5-phenyltriazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24949626
(1S,4R,6S,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[4-phenyl-5-(1,3-thiazol-2-yl)triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 90841091
cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[4-phenyl-5-[6-(trifluoromethoxy)-3-pyridinyl]triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24949627
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,7Z,14S)-18-(4,5-dimethyltriazol-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 70965303
(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
(1S,4S,6S,7Z,14S,18S)-18-[4-(4-methoxyphenyl)-5-pyridin-2-yltriazol-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 11354505
(1S,4R,6S,14R,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-[6-oxo-4,5-di(thiophen-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91120206
(1S,4S,6S,7Z,14R,18S)-18-(4,5-dipropyltriazol-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 15976190
(1S,4S,6S,7Z,14R,18S)-18-[4-(4-methoxyphenyl)-5-thiophen-2-yltriazol-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 15973843

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](n3nc(Br)c(-c4ccccc4)n3)CN2C1=O)OC1CCCC1.
What is the InChIKey of (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?
The InChIKey is YKKPGHZMYBNWRQ-XGPWSSKLSA-N. The full InChI is InChI=1S/C32H39BrN6O6/c33-27-26(20-11-5-4-6-12-20)36-39(37-27)22-17-25-28(40)35-32(30(42)43)18-21(32)13-7-2-1-3-8-16-24(29(41)38(25)19-22)34-31(44)45-23-14-9-10-15-23/h4-7,11-13,21-25H,1-3,8-10,14-19H2,(H,34,44)(H,35,40)(H,42,43)/t21-,22-,24+,25+,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 683.60 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90821609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).