prop-2-enyl N-[3-[(3S,9S)-8-[(4-methoxyphenyl)methylcarbamoyl]-7-methyl-5-oxo-13-phenyl-4,7,8,11-tetrazatetracyclo[12.4.1.02,11.04,9]nonadeca-1,14(19),15,17-tetraen-3-yl]propyl]carbamate

C38H44N6O5 — CID 89073294

IUPACprop-2-enyl N-[3-[(3S,9S)-8-[(4-methoxyphenyl)methylcarbamoyl]-7-methyl-5-oxo-13-phenyl-4,7,8,11-tetrazatetracyclo[12.4.1.02,11.04,9]nonadeca-1,14(19),15,17-tetraen-3-yl]propyl]carbamate
SMILESC=CCOC(=O)NCCC[C@H]1C2=C3C=CC=CC(=C3)C(c3ccccc3)CN2C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C38H44N6O5/c1-4-21-49-38(47)39-20-10-15-33-36-30-14-9-8-13-29(22-30)32(28-11-6-5-7-12-28)24-42(36)25-34-43(33)35(45)26-41(2)44(34)37(46)40-23-27-16-18-31(48-3)19-17-27/h4-9,11-14,16-19,22,32-34H,1,10,15,20-21,23-26H2,2-3H3,(H,39,47)(H,40,46)/t32?,33-,34-/m0/s1
InChIKeyLTVBPJCJFBWOME-FHODTQPZSA-N
MW664.81 g/mol
LogP4.70
Rot. Bonds10

About prop-2-enyl N-[3-[(3S,9S)-8-[(4-methoxyphenyl)methylcarbamoyl]-7-methyl-5-oxo-13-phenyl-4,7,8,11-tetrazatetracyclo[12.4.1.02,11.04,9]nonadeca-1,14(19),15,17-tetraen-3-yl]propyl]carbamate

prop-2-enyl N-[3-[(3S,9S)-8-[(4-methoxyphenyl)methylcarbamoyl]-7-methyl-5-oxo-13-phenyl-4,7,8,11-tetrazatetracyclo[12.4.1.02,11.04,9]nonadeca-1,14(19),15,17-tetraen-3-yl]propyl]carbamate (PubChem CID 89073294) has the molecular formula C38H44N6O5 and a molecular weight of 664.81 g/mol. Its IUPAC name is prop-2-enyl N-[3-[(3S,9S)-8-[(4-methoxyphenyl)methylcarbamoyl]-7-methyl-5-oxo-13-phenyl-4,7,8,11-tetrazatetracyclo[12.4.1.02,11.04,9]nonadeca-1,14(19),15,17-tetraen-3-yl]propyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[3-[(3S,9S)-8-[(4-methoxyphenyl)methylcarbamoyl]-7-methyl-5-oxo-13-phenyl-4,7,8,11-tetrazatetracyclo[12.4.1.02,11.04,9]nonadeca-1,14(19),15,17-tetraen-3-yl]propyl]carbamate
PubChem CID89073294
Molecular FormulaC38H44N6O5
Molecular Weight664.81 g/mol
Exact Mass664.34
IUPAC Nameprop-2-enyl N-[3-[(3S,9S)-8-[(4-methoxyphenyl)methylcarbamoyl]-7-methyl-5-oxo-13-phenyl-4,7,8,11-tetrazatetracyclo[12.4.1.02,11.04,9]nonadeca-1,14(19),15,17-tetraen-3-yl]propyl]carbamate
SMILESC=CCOC(=O)NCCC[C@H]1C2=C3C=CC=CC(=C3)C(c3ccccc3)CN2C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C38H44N6O5/c1-4-21-49-38(47)39-20-10-15-33-36-30-14-9-8-13-29(22-30)32(28-11-6-5-7-12-28)24-42(36)25-34-43(33)35(45)26-41(2)44(34)37(46)40-23-27-16-18-31(48-3)19-17-27/h4-9,11-14,16-19,22,32-34H,1,10,15,20-21,23-26H2,2-3H3,(H,39,47)(H,40,46)/t32?,33-,34-/m0/s1
InChIKeyLTVBPJCJFBWOME-FHODTQPZSA-N
XLogP4.70
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.81
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-enyl N-[3-[(3S,9S)-8-[(4-methoxyphenyl)methylcarbamoyl]-7-methyl-5-oxo-13-phenyl-4,7,8,11-tetrazatetracyclo[12.4.1.02,11.04,9]nonadeca-1,14(19),15,17-tetraen-3-yl]propyl]carbamate with MolForge

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Related Compounds

prop-2-enyl N-[3-[(6S,9aS)-8-[(4-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58888184
prop-2-enyl N-[3-[(6S,9aS)-8-hexyl-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58888588
prop-2-enyl N-[3-[(6S)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 142956486
prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-8-hexyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58889912
prop-2-enyl N-[3-[(6S,9aS)-8-(3,3-diphenylpropyl)-2-methyl-1-[(4-methylphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58888598
prop-2-enyl N-[3-[(6S)-8-benzyl-2-methyl-4,7-dioxo-1-[(4-phosphanylphenyl)methylcarbamoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 142956441
prop-2-enyl N-[3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58888785
prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(2-chlorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58887892
prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-chlorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58887686
prop-2-enyl N-[3-[(6S)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(2-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 143145747
(Z)-[(6S,9aS)-8-(2,2-diphenylethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4-oxo-6-[3-(prop-2-enoxycarbonylamino)propyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-7-ylidene]methanolate
CID 163823696
prop-2-enyl N-[3-[(6S)-8-[(2-chlorophenyl)methyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 143145855

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[3-[(3S,9S)-8-[(4-methoxyphenyl)methylcarbamoyl]-7-methyl-5-oxo-13-phenyl-4,7,8,11-tetrazatetracyclo[12.4.1.02,11.04,9]nonadeca-1,14(19),15,17-tetraen-3-yl]propyl]carbamate?
The IUPAC name of prop-2-enyl N-[3-[(3S,9S)-8-[(4-methoxyphenyl)methylcarbamoyl]-7-methyl-5-oxo-13-phenyl-4,7,8,11-tetrazatetracyclo[12.4.1.02,11.04,9]nonadeca-1,14(19),15,17-tetraen-3-yl]propyl]carbamate (CID 89073294) is prop-2-enyl N-[3-[(3S,9S)-8-[(4-methoxyphenyl)methylcarbamoyl]-7-methyl-5-oxo-13-phenyl-4,7,8,11-tetrazatetracyclo[12.4.1.02,11.04,9]nonadeca-1,14(19),15,17-tetraen-3-yl]propyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[3-[(3S,9S)-8-[(4-methoxyphenyl)methylcarbamoyl]-7-methyl-5-oxo-13-phenyl-4,7,8,11-tetrazatetracyclo[12.4.1.02,11.04,9]nonadeca-1,14(19),15,17-tetraen-3-yl]propyl]carbamate?
The canonical SMILES for prop-2-enyl N-[3-[(3S,9S)-8-[(4-methoxyphenyl)methylcarbamoyl]-7-methyl-5-oxo-13-phenyl-4,7,8,11-tetrazatetracyclo[12.4.1.02,11.04,9]nonadeca-1,14(19),15,17-tetraen-3-yl]propyl]carbamate is C=CCOC(=O)NCCC[C@H]1C2=C3C=CC=CC(=C3)C(c3ccccc3)CN2C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(OC)cc1.
What is the InChIKey of prop-2-enyl N-[3-[(3S,9S)-8-[(4-methoxyphenyl)methylcarbamoyl]-7-methyl-5-oxo-13-phenyl-4,7,8,11-tetrazatetracyclo[12.4.1.02,11.04,9]nonadeca-1,14(19),15,17-tetraen-3-yl]propyl]carbamate?
The InChIKey is LTVBPJCJFBWOME-FHODTQPZSA-N. The full InChI is InChI=1S/C38H44N6O5/c1-4-21-49-38(47)39-20-10-15-33-36-30-14-9-8-13-29(22-30)32(28-11-6-5-7-12-28)24-42(36)25-34-43(33)35(45)26-41(2)44(34)37(46)40-23-27-16-18-31(48-3)19-17-27/h4-9,11-14,16-19,22,32-34H,1,10,15,20-21,23-26H2,2-3H3,(H,39,47)(H,40,46)/t32?,33-,34-/m0/s1.
What are the key properties of prop-2-enyl N-[3-[(3S,9S)-8-[(4-methoxyphenyl)methylcarbamoyl]-7-methyl-5-oxo-13-phenyl-4,7,8,11-tetrazatetracyclo[12.4.1.02,11.04,9]nonadeca-1,14(19),15,17-tetraen-3-yl]propyl]carbamate?
prop-2-enyl N-[3-[(3S,9S)-8-[(4-methoxyphenyl)methylcarbamoyl]-7-methyl-5-oxo-13-phenyl-4,7,8,11-tetrazatetracyclo[12.4.1.02,11.04,9]nonadeca-1,14(19),15,17-tetraen-3-yl]propyl]carbamate has a molecular weight of 664.81 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[3-[(3S,9S)-8-[(4-methoxyphenyl)methylcarbamoyl]-7-methyl-5-oxo-13-phenyl-4,7,8,11-tetrazatetracyclo[12.4.1.02,11.04,9]nonadeca-1,14(19),15,17-tetraen-3-yl]propyl]carbamate is sourced from PubChem (CID 89073294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).