cyclopentyl N-[(Z,2S,10S)-1-[(2S,4R)-2-carbamoyl-4-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]pyrrolidin-1-yl]-11-[[cyclopropylsulfonyl(methyl)amino]-hydroxymethyl]-10-methyl-1-oxotridec-8-en-12-yn-2-yl]carbamate

C46H55ClN6O9S — CID 143894101

IUPACcyclopentyl N-[(Z,2S,10S)-1-[(2S,4R)-2-carbamoyl-4-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]pyrrolidin-1-yl]-11-[[cyclopropylsulfonyl(methyl)amino]-hydroxymethyl]-10-methyl-1-oxotridec-8-en-12-yn-2-yl]carbamate
SMILESC#CC(C(O)N(C)S(=O)(=O)C1CC1)[C@@H](C)/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc2nc(-c3ccccc3)nc3c2oc2ccc(Cl)cc23)C[C@H]1C(N)=O
InChIInChI=1S/C46H55ClN6O9S/c1-4-34(44(55)52(3)63(58,59)33-22-23-33)28(2)15-9-6-5-7-12-20-36(49-46(57)61-31-18-13-14-19-31)45(56)53-27-32(26-37(53)41(48)54)60-43-40-39(35-25-30(47)21-24-38(35)62-40)50-42(51-43)29-16-10-8-11-17-29/h1,8-11,15-17,21,24-25,28,31-34,36-37,44,55H,5-7,12-14,18-20,22-23,26-27H2,2-3H3,(H2,48,54)(H,49,57)/b15-9-/t28-,32+,34?,36-,37-,44?/m0/s1
InChIKeyUIKRCGPSVNASDB-SNHXODBSSA-N
MW903.50 g/mol
LogP6.70
Rot. Bonds19

About cyclopentyl N-[(Z,2S,10S)-1-[(2S,4R)-2-carbamoyl-4-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]pyrrolidin-1-yl]-11-[[cyclopropylsulfonyl(methyl)amino]-hydroxymethyl]-10-methyl-1-oxotridec-8-en-12-yn-2-yl]carbamate

cyclopentyl N-[(Z,2S,10S)-1-[(2S,4R)-2-carbamoyl-4-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]pyrrolidin-1-yl]-11-[[cyclopropylsulfonyl(methyl)amino]-hydroxymethyl]-10-methyl-1-oxotridec-8-en-12-yn-2-yl]carbamate (PubChem CID 143894101) has the molecular formula C46H55ClN6O9S and a molecular weight of 903.50 g/mol. Its IUPAC name is cyclopentyl N-[(Z,2S,10S)-1-[(2S,4R)-2-carbamoyl-4-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]pyrrolidin-1-yl]-11-[[cyclopropylsulfonyl(methyl)amino]-hydroxymethyl]-10-methyl-1-oxotridec-8-en-12-yn-2-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[(Z,2S,10S)-1-[(2S,4R)-2-carbamoyl-4-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]pyrrolidin-1-yl]-11-[[cyclopropylsulfonyl(methyl)amino]-hydroxymethyl]-10-methyl-1-oxotridec-8-en-12-yn-2-yl]carbamate
PubChem CID143894101
Molecular FormulaC46H55ClN6O9S
Molecular Weight903.50 g/mol
Exact Mass902.34
IUPAC Namecyclopentyl N-[(Z,2S,10S)-1-[(2S,4R)-2-carbamoyl-4-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]pyrrolidin-1-yl]-11-[[cyclopropylsulfonyl(methyl)amino]-hydroxymethyl]-10-methyl-1-oxotridec-8-en-12-yn-2-yl]carbamate
SMILESC#CC(C(O)N(C)S(=O)(=O)C1CC1)[C@@H](C)/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc2nc(-c3ccccc3)nc3c2oc2ccc(Cl)cc23)C[C@H]1C(N)=O
InChIInChI=1S/C46H55ClN6O9S/c1-4-34(44(55)52(3)63(58,59)33-22-23-33)28(2)15-9-6-5-7-12-20-36(49-46(57)61-31-18-13-14-19-31)45(56)53-27-32(26-37(53)41(48)54)60-43-40-39(35-25-30(47)21-24-38(35)62-40)50-42(51-43)29-16-10-8-11-17-29/h1,8-11,15-17,21,24-25,28,31-34,36-37,44,55H,5-7,12-14,18-20,22-23,26-27H2,2-3H3,(H2,48,54)(H,49,57)/b15-9-/t28-,32+,34?,36-,37-,44?/m0/s1
InChIKeyUIKRCGPSVNASDB-SNHXODBSSA-N
XLogP6.70
TPSA207.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.50
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze cyclopentyl N-[(Z,2S,10S)-1-[(2S,4R)-2-carbamoyl-4-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]pyrrolidin-1-yl]-11-[[cyclopropylsulfonyl(methyl)amino]-hydroxymethyl]-10-methyl-1-oxotridec-8-en-12-yn-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(Z,2S,10S)-1-[(2S,4R)-2-carbamoyl-4-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]pyrrolidin-1-yl]-11-[[cyclopropylsulfonyl(methyl)amino]-hydroxymethyl]-10-methyl-1-oxotridec-8-en-12-yn-2-yl]carbamate?
The IUPAC name of cyclopentyl N-[(Z,2S,10S)-1-[(2S,4R)-2-carbamoyl-4-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]pyrrolidin-1-yl]-11-[[cyclopropylsulfonyl(methyl)amino]-hydroxymethyl]-10-methyl-1-oxotridec-8-en-12-yn-2-yl]carbamate (CID 143894101) is cyclopentyl N-[(Z,2S,10S)-1-[(2S,4R)-2-carbamoyl-4-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]pyrrolidin-1-yl]-11-[[cyclopropylsulfonyl(methyl)amino]-hydroxymethyl]-10-methyl-1-oxotridec-8-en-12-yn-2-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[(Z,2S,10S)-1-[(2S,4R)-2-carbamoyl-4-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]pyrrolidin-1-yl]-11-[[cyclopropylsulfonyl(methyl)amino]-hydroxymethyl]-10-methyl-1-oxotridec-8-en-12-yn-2-yl]carbamate?
The canonical SMILES for cyclopentyl N-[(Z,2S,10S)-1-[(2S,4R)-2-carbamoyl-4-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]pyrrolidin-1-yl]-11-[[cyclopropylsulfonyl(methyl)amino]-hydroxymethyl]-10-methyl-1-oxotridec-8-en-12-yn-2-yl]carbamate is C#CC(C(O)N(C)S(=O)(=O)C1CC1)[C@@H](C)/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc2nc(-c3ccccc3)nc3c2oc2ccc(Cl)cc23)C[C@H]1C(N)=O.
What is the InChIKey of cyclopentyl N-[(Z,2S,10S)-1-[(2S,4R)-2-carbamoyl-4-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]pyrrolidin-1-yl]-11-[[cyclopropylsulfonyl(methyl)amino]-hydroxymethyl]-10-methyl-1-oxotridec-8-en-12-yn-2-yl]carbamate?
The InChIKey is UIKRCGPSVNASDB-SNHXODBSSA-N. The full InChI is InChI=1S/C46H55ClN6O9S/c1-4-34(44(55)52(3)63(58,59)33-22-23-33)28(2)15-9-6-5-7-12-20-36(49-46(57)61-31-18-13-14-19-31)45(56)53-27-32(26-37(53)41(48)54)60-43-40-39(35-25-30(47)21-24-38(35)62-40)50-42(51-43)29-16-10-8-11-17-29/h1,8-11,15-17,21,24-25,28,31-34,36-37,44,55H,5-7,12-14,18-20,22-23,26-27H2,2-3H3,(H2,48,54)(H,49,57)/b15-9-/t28-,32+,34?,36-,37-,44?/m0/s1.
What are the key properties of cyclopentyl N-[(Z,2S,10S)-1-[(2S,4R)-2-carbamoyl-4-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]pyrrolidin-1-yl]-11-[[cyclopropylsulfonyl(methyl)amino]-hydroxymethyl]-10-methyl-1-oxotridec-8-en-12-yn-2-yl]carbamate?
cyclopentyl N-[(Z,2S,10S)-1-[(2S,4R)-2-carbamoyl-4-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]pyrrolidin-1-yl]-11-[[cyclopropylsulfonyl(methyl)amino]-hydroxymethyl]-10-methyl-1-oxotridec-8-en-12-yn-2-yl]carbamate has a molecular weight of 903.50 g/mol, XLogP of 6.70, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[(Z,2S,10S)-1-[(2S,4R)-2-carbamoyl-4-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]pyrrolidin-1-yl]-11-[[cyclopropylsulfonyl(methyl)amino]-hydroxymethyl]-10-methyl-1-oxotridec-8-en-12-yn-2-yl]carbamate is sourced from PubChem (CID 143894101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).