cyclopentyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-a]benzimidazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C43H49N7O8S — CID 53340724

IUPACcyclopentyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-a]benzimidazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESO=C(NC1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(Oc3cc(-c4ccccc4)nc4nc5ccccc5n34)CN2C1=O)OC1CCCC1
InChIInChI=1S/C43H49N7O8S/c51-38-36-23-30(57-37-24-34(27-13-5-4-6-14-27)45-41-44-32-18-11-12-20-35(32)50(37)41)26-49(36)39(52)33(46-42(54)58-29-16-9-10-17-29)19-8-3-1-2-7-15-28-25-43(28,47-38)40(53)48-59(55,56)31-21-22-31/h4-7,11-15,18,20,24,28-31,33,36H,1-3,8-10,16-17,19,21-23,25-26H2,(H,46,54)(H,47,51)(H,48,53)/b15-7-
InChIKeyKSSXBTLPRZXRMF-CHHVJCJISA-N
MW823.97 g/mol
LogP4.94
Rot. Bonds8

About cyclopentyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-a]benzimidazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-a]benzimidazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 53340724) has the molecular formula C43H49N7O8S and a molecular weight of 823.97 g/mol. Its IUPAC name is cyclopentyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-a]benzimidazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-a]benzimidazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID53340724
Molecular FormulaC43H49N7O8S
Molecular Weight823.97 g/mol
Exact Mass823.34
IUPAC Namecyclopentyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-a]benzimidazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESO=C(NC1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(Oc3cc(-c4ccccc4)nc4nc5ccccc5n34)CN2C1=O)OC1CCCC1
InChIInChI=1S/C43H49N7O8S/c51-38-36-23-30(57-37-24-34(27-13-5-4-6-14-27)45-41-44-32-18-11-12-20-35(32)50(37)41)26-49(36)39(52)33(46-42(54)58-29-16-9-10-17-29)19-8-3-1-2-7-15-28-25-43(28,47-38)40(53)48-59(55,56)31-21-22-31/h4-7,11-15,18,20,24,28-31,33,36H,1-3,8-10,16-17,19,21-23,25-26H2,(H,46,54)(H,47,51)(H,48,53)/b15-7-
InChIKeyKSSXBTLPRZXRMF-CHHVJCJISA-N
XLogP4.94
TPSA190.40 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.97
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze cyclopentyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-a]benzimidazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Related Compounds

cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[2-phenyl-8-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58359856
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58359725
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-[4-(diethylamino)phenyl]pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58360005
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[8-methyl-2-(4-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58359819
cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123415818
cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(5-methyl-1,2-oxazol-3-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123712348
cyclobutyl N-[(1S,4S,6S,7Z,14S,18R)-18-[(E)-[cyclohexyl(phenyl)methylidene]amino]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 25010142
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
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58192250
tert-butyl N-[(1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91305679
CID 59990358
CID 59990358
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 cyclopentyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-a]benzimidazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of cyclopentyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-a]benzimidazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 53340724) is cyclopentyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-a]benzimidazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-a]benzimidazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for cyclopentyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-a]benzimidazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is O=C(NC1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(Oc3cc(-c4ccccc4)nc4nc5ccccc5n34)CN2C1=O)OC1CCCC1.
What is the InChIKey of cyclopentyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-a]benzimidazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is KSSXBTLPRZXRMF-CHHVJCJISA-N. The full InChI is InChI=1S/C43H49N7O8S/c51-38-36-23-30(57-37-24-34(27-13-5-4-6-14-27)45-41-44-32-18-11-12-20-35(32)50(37)41)26-49(36)39(52)33(46-42(54)58-29-16-9-10-17-29)19-8-3-1-2-7-15-28-25-43(28,47-38)40(53)48-59(55,56)31-21-22-31/h4-7,11-15,18,20,24,28-31,33,36H,1-3,8-10,16-17,19,21-23,25-26H2,(H,46,54)(H,47,51)(H,48,53)/b15-7-.
What are the key properties of cyclopentyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-a]benzimidazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
cyclopentyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-a]benzimidazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 823.97 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-a]benzimidazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 53340724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).