benzyl-[(1S,4S,6S,7Z,14S)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid

C30H43N4O5P — CID 71035851

IUPACbenzyl-[(1S,4S,6S,7Z,14S)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid
SMILESO=C(NC1CCCC1)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(P(=O)(O)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C30H43N4O5P/c35-27-26-18-11-19-34(26)28(36)25(32-29(37)31-24-15-9-10-16-24)17-8-3-1-2-7-14-23-20-30(23,33-27)40(38,39)21-22-12-5-4-6-13-22/h4-7,12-14,23-26H,1-3,8-11,15-21H2,(H,33,35)(H,38,39)(H2,31,32,37)/b14-7-/t23-,25+,26+,30+/m1/s1
InChIKeyKNPNDWXHYLPXGV-AMYJACONSA-N
MW570.67 g/mol
LogP4.41
Rot. Bonds5

About benzyl-[(1S,4S,6S,7Z,14S)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid

benzyl-[(1S,4S,6S,7Z,14S)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid (PubChem CID 71035851) has the molecular formula C30H43N4O5P and a molecular weight of 570.67 g/mol. Its IUPAC name is benzyl-[(1S,4S,6S,7Z,14S)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid.

Molecular Properties

Compound Namebenzyl-[(1S,4S,6S,7Z,14S)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid
PubChem CID71035851
Molecular FormulaC30H43N4O5P
Molecular Weight570.67 g/mol
Exact Mass570.30
IUPAC Namebenzyl-[(1S,4S,6S,7Z,14S)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid
SMILESO=C(NC1CCCC1)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(P(=O)(O)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C30H43N4O5P/c35-27-26-18-11-19-34(26)28(36)25(32-29(37)31-24-15-9-10-16-24)17-8-3-1-2-7-14-23-20-30(23,33-27)40(38,39)21-22-12-5-4-6-13-22/h4-7,12-14,23-26H,1-3,8-11,15-21H2,(H,33,35)(H,38,39)(H2,31,32,37)/b14-7-/t23-,25+,26+,30+/m1/s1
InChIKeyKNPNDWXHYLPXGV-AMYJACONSA-N
XLogP4.41
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4S,6S,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-propylphosphinic acid
CID 67478512
benzyl-[(1S,4S,6R,14S)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid
CID 71035624
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
methyl (4R,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 143018615
[4-(benzylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67106095
ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 145096157
tert-butyl N-[(1S,4R,6S,14S)-4-[[methyl(2-phenylethyl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90816135
(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68859320
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
(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-14-[[2-(4-methylphenyl)acetyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58828357
ethyl (7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67106043

Frequently Asked Questions

What is the IUPAC name of benzyl-[(1S,4S,6S,7Z,14S)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid?
The IUPAC name of benzyl-[(1S,4S,6S,7Z,14S)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid (CID 71035851) is benzyl-[(1S,4S,6S,7Z,14S)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid.
What is the SMILES notation for benzyl-[(1S,4S,6S,7Z,14S)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid?
The canonical SMILES for benzyl-[(1S,4S,6S,7Z,14S)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid is O=C(NC1CCCC1)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(P(=O)(O)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of benzyl-[(1S,4S,6S,7Z,14S)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid?
The InChIKey is KNPNDWXHYLPXGV-AMYJACONSA-N. The full InChI is InChI=1S/C30H43N4O5P/c35-27-26-18-11-19-34(26)28(36)25(32-29(37)31-24-15-9-10-16-24)17-8-3-1-2-7-14-23-20-30(23,33-27)40(38,39)21-22-12-5-4-6-13-22/h4-7,12-14,23-26H,1-3,8-11,15-21H2,(H,33,35)(H,38,39)(H2,31,32,37)/b14-7-/t23-,25+,26+,30+/m1/s1.
What are the key properties of benzyl-[(1S,4S,6S,7Z,14S)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid?
benzyl-[(1S,4S,6S,7Z,14S)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid has a molecular weight of 570.67 g/mol, XLogP of 4.41, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1S,4S,6S,7Z,14S)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid is sourced from PubChem (CID 71035851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).