tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-17-[2-(4-methoxyphenyl)ethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C48H57N5O9S — CID 42635313

IUPACtert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-17-[2-(4-methoxyphenyl)ethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCOc1ccc(CC[C@H]2[C@H](ON=C3c4ccccc4-c4ccccc43)CC3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4/C=C\CCCCCC(NC(=O)OC(C)(C)C)C(=O)N32)cc1
InChIInChI=1S/C48H57N5O9S/c1-47(2,3)61-46(57)49-38-19-9-7-5-6-8-14-31-29-48(31,45(56)52-63(58,59)33-25-26-33)50-43(54)40-28-41(39(53(40)44(38)55)27-22-30-20-23-32(60-4)24-21-30)62-51-42-36-17-12-10-15-34(36)35-16-11-13-18-37(35)42/h8,10-18,20-21,23-24,31,33,38-41H,5-7,9,19,22,25-29H2,1-4H3,(H,49,57)(H,50,54)(H,52,56)/b14-8-/t31?,38?,39-,40?,41+,48?/m0/s1
InChIKeyMTFLPRPVXXCMHU-WINZDBAZSA-N
MW880.08 g/mol
LogP6.31
Rot. Bonds10

About tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-17-[2-(4-methoxyphenyl)ethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-17-[2-(4-methoxyphenyl)ethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 42635313) has the molecular formula C48H57N5O9S and a molecular weight of 880.08 g/mol. Its IUPAC name is tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-17-[2-(4-methoxyphenyl)ethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-17-[2-(4-methoxyphenyl)ethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID42635313
Molecular FormulaC48H57N5O9S
Molecular Weight880.08 g/mol
Exact Mass879.39
IUPAC Nametert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-17-[2-(4-methoxyphenyl)ethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCOc1ccc(CC[C@H]2[C@H](ON=C3c4ccccc4-c4ccccc43)CC3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4/C=C\CCCCCC(NC(=O)OC(C)(C)C)C(=O)N32)cc1
InChIInChI=1S/C48H57N5O9S/c1-47(2,3)61-46(57)49-38-19-9-7-5-6-8-14-31-29-48(31,45(56)52-63(58,59)33-25-26-33)50-43(54)40-28-41(39(53(40)44(38)55)27-22-30-20-23-32(60-4)24-21-30)62-51-42-36-17-12-10-15-34(36)35-16-11-13-18-37(35)42/h8,10-18,20-21,23-24,31,33,38-41H,5-7,9,19,22,25-29H2,1-4H3,(H,49,57)(H,50,54)(H,52,56)/b14-8-/t31?,38?,39-,40?,41+,48?/m0/s1
InChIKeyMTFLPRPVXXCMHU-WINZDBAZSA-N
XLogP6.31
TPSA181.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.08
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-17-[2-(4-methoxyphenyl)ethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Related Compounds

cyclopentyl N-[(7Z,17S,18R)-17-but-3-ynyl-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 42635677
tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[2-(4-methoxyphenyl)ethyl]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 42634265
tert-butyl N-[(1S,4R,6R,7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 58828375
(1S,4R,7Z,14R,18R)-18-(fluoren-9-ylideneamino)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 42598594
tert-butyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 69487947
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-benzamido-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70949787
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1-benzofuran-2-carbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70949824
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(1-ethylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70215216
4-O-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 91601009
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclobutylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798715
tert-butyl N-[(1S,4R,6R,7Z,14S)-4-(2-naphthalen-2-ylethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 59554520
tert-butyl N-[(1S,4R,7E,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 59990348

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-17-[2-(4-methoxyphenyl)ethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-17-[2-(4-methoxyphenyl)ethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 42635313) is tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-17-[2-(4-methoxyphenyl)ethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-17-[2-(4-methoxyphenyl)ethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-17-[2-(4-methoxyphenyl)ethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc(CC[C@H]2[C@H](ON=C3c4ccccc4-c4ccccc43)CC3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4/C=C\CCCCCC(NC(=O)OC(C)(C)C)C(=O)N32)cc1.
What is the InChIKey of tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-17-[2-(4-methoxyphenyl)ethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is MTFLPRPVXXCMHU-WINZDBAZSA-N. The full InChI is InChI=1S/C48H57N5O9S/c1-47(2,3)61-46(57)49-38-19-9-7-5-6-8-14-31-29-48(31,45(56)52-63(58,59)33-25-26-33)50-43(54)40-28-41(39(53(40)44(38)55)27-22-30-20-23-32(60-4)24-21-30)62-51-42-36-17-12-10-15-34(36)35-16-11-13-18-37(35)42/h8,10-18,20-21,23-24,31,33,38-41H,5-7,9,19,22,25-29H2,1-4H3,(H,49,57)(H,50,54)(H,52,56)/b14-8-/t31?,38?,39-,40?,41+,48?/m0/s1.
What are the key properties of tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-17-[2-(4-methoxyphenyl)ethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-17-[2-(4-methoxyphenyl)ethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 880.08 g/mol, XLogP of 6.31, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-17-[2-(4-methoxyphenyl)ethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 42635313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).