(2-chlorophenyl)methyl N-[4-[(3S,6S,9R,20S,23S,26R)-6,23-dibenzyl-20-[4-[(2-chlorophenyl)methoxycarbonylamino]butyl]-2,5,8,19,22,25-hexaoxo-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaen-3-yl]butyl]carbamate

C66H70Cl2N8O10 — CID 101353225

IUPAC(2-chlorophenyl)methyl N-[4-[(3S,6S,9R,20S,23S,26R)-6,23-dibenzyl-20-[4-[(2-chlorophenyl)methoxycarbonylamino]butyl]-2,5,8,19,22,25-hexaoxo-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaen-3-yl]butyl]carbamate
SMILESO=C(NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H](CCCCNC(=O)OCc2ccccc2Cl)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2Cc3ccccc3CN2C1=O)OCc1ccccc1Cl
InChIInChI=1S/C66H70Cl2N8O10/c67-51-29-13-11-27-49(51)41-85-65(83)69-33-17-15-31-53-63(81)76-40-48-26-10-8-24-46(48)38-58(76)62(80)74-56(36-44-21-5-2-6-22-44)60(78)72-54(32-16-18-34-70-66(84)86-42-50-28-12-14-30-52(50)68)64(82)75-39-47-25-9-7-23-45(47)37-57(75)61(79)73-55(59(77)71-53)35-43-19-3-1-4-20-43/h1-14,19-30,53-58H,15-18,31-42H2,(H,69,83)(H,70,84)(H,71,77)(H,72,78)(H,73,79)(H,74,80)/t53-,54-,55-,56-,57+,58+/m0/s1
InChIKeyPBCVRKUMOBJTMD-ZQDRTCHRSA-N
MW1206.24 g/mol
LogP7.83
Rot. Bonds18

About (2-chlorophenyl)methyl N-[4-[(3S,6S,9R,20S,23S,26R)-6,23-dibenzyl-20-[4-[(2-chlorophenyl)methoxycarbonylamino]butyl]-2,5,8,19,22,25-hexaoxo-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaen-3-yl]butyl]carbamate

(2-chlorophenyl)methyl N-[4-[(3S,6S,9R,20S,23S,26R)-6,23-dibenzyl-20-[4-[(2-chlorophenyl)methoxycarbonylamino]butyl]-2,5,8,19,22,25-hexaoxo-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaen-3-yl]butyl]carbamate (PubChem CID 101353225) has the molecular formula C66H70Cl2N8O10 and a molecular weight of 1206.24 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[4-[(3S,6S,9R,20S,23S,26R)-6,23-dibenzyl-20-[4-[(2-chlorophenyl)methoxycarbonylamino]butyl]-2,5,8,19,22,25-hexaoxo-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaen-3-yl]butyl]carbamate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N-[4-[(3S,6S,9R,20S,23S,26R)-6,23-dibenzyl-20-[4-[(2-chlorophenyl)methoxycarbonylamino]butyl]-2,5,8,19,22,25-hexaoxo-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaen-3-yl]butyl]carbamate
PubChem CID101353225
Molecular FormulaC66H70Cl2N8O10
Molecular Weight1206.24 g/mol
Exact Mass1204.46
IUPAC Name(2-chlorophenyl)methyl N-[4-[(3S,6S,9R,20S,23S,26R)-6,23-dibenzyl-20-[4-[(2-chlorophenyl)methoxycarbonylamino]butyl]-2,5,8,19,22,25-hexaoxo-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaen-3-yl]butyl]carbamate
SMILESO=C(NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H](CCCCNC(=O)OCc2ccccc2Cl)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2Cc3ccccc3CN2C1=O)OCc1ccccc1Cl
InChIInChI=1S/C66H70Cl2N8O10/c67-51-29-13-11-27-49(51)41-85-65(83)69-33-17-15-31-53-63(81)76-40-48-26-10-8-24-46(48)38-58(76)62(80)74-56(36-44-21-5-2-6-22-44)60(78)72-54(32-16-18-34-70-66(84)86-42-50-28-12-14-30-52(50)68)64(82)75-39-47-25-9-7-23-45(47)37-57(75)61(79)73-55(59(77)71-53)35-43-19-3-1-4-20-43/h1-14,19-30,53-58H,15-18,31-42H2,(H,69,83)(H,70,84)(H,71,77)(H,72,78)(H,73,79)(H,74,80)/t53-,54-,55-,56-,57+,58+/m0/s1
InChIKeyPBCVRKUMOBJTMD-ZQDRTCHRSA-N
XLogP7.83
TPSA233.68 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001206.24
LogP ≤ 57.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2-chlorophenyl)methyl N-[4-[(3S,6S,9R,20S,23S,26R)-6,23-dibenzyl-20-[4-[(2-chlorophenyl)methoxycarbonylamino]butyl]-2,5,8,19,22,25-hexaoxo-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaen-3-yl]butyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-[4-[(3S,6S,9R,20S,23S,26R)-6,23-dibenzyl-20-[4-[(2-chlorophenyl)methoxycarbonylamino]butyl]-2,5,8,19,22,25-hexaoxo-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaen-3-yl]butyl]carbamate?
The IUPAC name of (2-chlorophenyl)methyl N-[4-[(3S,6S,9R,20S,23S,26R)-6,23-dibenzyl-20-[4-[(2-chlorophenyl)methoxycarbonylamino]butyl]-2,5,8,19,22,25-hexaoxo-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaen-3-yl]butyl]carbamate (CID 101353225) is (2-chlorophenyl)methyl N-[4-[(3S,6S,9R,20S,23S,26R)-6,23-dibenzyl-20-[4-[(2-chlorophenyl)methoxycarbonylamino]butyl]-2,5,8,19,22,25-hexaoxo-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaen-3-yl]butyl]carbamate.
What is the SMILES notation for (2-chlorophenyl)methyl N-[4-[(3S,6S,9R,20S,23S,26R)-6,23-dibenzyl-20-[4-[(2-chlorophenyl)methoxycarbonylamino]butyl]-2,5,8,19,22,25-hexaoxo-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaen-3-yl]butyl]carbamate?
The canonical SMILES for (2-chlorophenyl)methyl N-[4-[(3S,6S,9R,20S,23S,26R)-6,23-dibenzyl-20-[4-[(2-chlorophenyl)methoxycarbonylamino]butyl]-2,5,8,19,22,25-hexaoxo-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaen-3-yl]butyl]carbamate is O=C(NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H](CCCCNC(=O)OCc2ccccc2Cl)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2Cc3ccccc3CN2C1=O)OCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl N-[4-[(3S,6S,9R,20S,23S,26R)-6,23-dibenzyl-20-[4-[(2-chlorophenyl)methoxycarbonylamino]butyl]-2,5,8,19,22,25-hexaoxo-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaen-3-yl]butyl]carbamate?
The InChIKey is PBCVRKUMOBJTMD-ZQDRTCHRSA-N. The full InChI is InChI=1S/C66H70Cl2N8O10/c67-51-29-13-11-27-49(51)41-85-65(83)69-33-17-15-31-53-63(81)76-40-48-26-10-8-24-46(48)38-58(76)62(80)74-56(36-44-21-5-2-6-22-44)60(78)72-54(32-16-18-34-70-66(84)86-42-50-28-12-14-30-52(50)68)64(82)75-39-47-25-9-7-23-45(47)37-57(75)61(79)73-55(59(77)71-53)35-43-19-3-1-4-20-43/h1-14,19-30,53-58H,15-18,31-42H2,(H,69,83)(H,70,84)(H,71,77)(H,72,78)(H,73,79)(H,74,80)/t53-,54-,55-,56-,57+,58+/m0/s1.
What are the key properties of (2-chlorophenyl)methyl N-[4-[(3S,6S,9R,20S,23S,26R)-6,23-dibenzyl-20-[4-[(2-chlorophenyl)methoxycarbonylamino]butyl]-2,5,8,19,22,25-hexaoxo-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaen-3-yl]butyl]carbamate?
(2-chlorophenyl)methyl N-[4-[(3S,6S,9R,20S,23S,26R)-6,23-dibenzyl-20-[4-[(2-chlorophenyl)methoxycarbonylamino]butyl]-2,5,8,19,22,25-hexaoxo-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaen-3-yl]butyl]carbamate has a molecular weight of 1206.24 g/mol, XLogP of 7.83, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N-[4-[(3S,6S,9R,20S,23S,26R)-6,23-dibenzyl-20-[4-[(2-chlorophenyl)methoxycarbonylamino]butyl]-2,5,8,19,22,25-hexaoxo-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaen-3-yl]butyl]carbamate is sourced from PubChem (CID 101353225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).