(4-chlorophenyl)methyl N-[4-[(2R,5R,8S,11S,14S)-5,8-dibenzyl-13-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate

C44H57ClN6O7 — CID 52942900

IUPAC(4-chlorophenyl)methyl N-[4-[(2R,5R,8S,11S,14S)-5,8-dibenzyl-13-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCNC(=O)OCc2ccc(Cl)cc2)NC(=O)[C@H](C(C)C)N(C)C1=O
InChIInChI=1S/C44H57ClN6O7/c1-28(2)24-37-43(56)51(5)38(29(3)4)42(55)47-34(18-12-13-23-46-44(57)58-27-32-19-21-33(45)22-20-32)39(52)48-35(25-30-14-8-6-9-15-30)40(53)49-36(41(54)50-37)26-31-16-10-7-11-17-31/h6-11,14-17,19-22,28-29,34-38H,12-13,18,23-27H2,1-5H3,(H,46,57)(H,47,55)(H,48,52)(H,49,53)(H,50,54)/t34-,35-,36+,37+,38+/m1/s1
InChIKeyOPAPGVFPUICVTG-DSVGPAFQSA-N
MW817.43 g/mol
LogP4.70
Rot. Bonds14

About (4-chlorophenyl)methyl N-[4-[(2R,5R,8S,11S,14S)-5,8-dibenzyl-13-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate

(4-chlorophenyl)methyl N-[4-[(2R,5R,8S,11S,14S)-5,8-dibenzyl-13-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate (PubChem CID 52942900) has the molecular formula C44H57ClN6O7 and a molecular weight of 817.43 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[4-[(2R,5R,8S,11S,14S)-5,8-dibenzyl-13-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-[4-[(2R,5R,8S,11S,14S)-5,8-dibenzyl-13-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
PubChem CID52942900
Molecular FormulaC44H57ClN6O7
Molecular Weight817.43 g/mol
Exact Mass816.40
IUPAC Name(4-chlorophenyl)methyl N-[4-[(2R,5R,8S,11S,14S)-5,8-dibenzyl-13-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCNC(=O)OCc2ccc(Cl)cc2)NC(=O)[C@H](C(C)C)N(C)C1=O
InChIInChI=1S/C44H57ClN6O7/c1-28(2)24-37-43(56)51(5)38(29(3)4)42(55)47-34(18-12-13-23-46-44(57)58-27-32-19-21-33(45)22-20-32)39(52)48-35(25-30-14-8-6-9-15-30)40(53)49-36(41(54)50-37)26-31-16-10-7-11-17-31/h6-11,14-17,19-22,28-29,34-38H,12-13,18,23-27H2,1-5H3,(H,46,57)(H,47,55)(H,48,52)(H,49,53)(H,50,54)/t34-,35-,36+,37+,38+/m1/s1
InChIKeyOPAPGVFPUICVTG-DSVGPAFQSA-N
XLogP4.70
TPSA175.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500817.43
LogP ≤ 54.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-chlorophenyl)methyl N-[4-[(2R,5R,8S,11S,14S)-5,8-dibenzyl-13-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate with MolForge

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Related Compounds

(4-chlorophenyl)methyl N-[4-[(2S,5R,8S,11S,14S)-5,8-dibenzyl-13-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
CID 52943017
benzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
CID 24778040
benzyl N-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
CID 24777044
benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate
CID 71454072
(3R,6R,9R,12R,15R)-12-benzyl-1,7-dimethyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11284974
benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate
CID 122390563
benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate
CID 15699501
(3R,6S,9S,12S,15R)-9-benzyl-3-(hydroxymethyl)-1-methyl-6-(2-methylpropyl)-12,15-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25019560
(3S,6S,9R,12R,15S)-9-benzyl-1-methyl-3,12-bis(2-methylpropyl)-6-[(S)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 52945431
(3R,6R,9R,12S,15S)-6-benzyl-1-methyl-3,12-bis(2-methylpropyl)-9-[(R)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 71457523
(3R,6R,9R,12S,15S)-9-benzhydryl-6-benzyl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 118709211
(3S,6S,9S,12S,15S)-12-benzyl-1,4-dimethyl-6,15-bis(2-methylpropyl)-3,9-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25017523

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-[4-[(2R,5R,8S,11S,14S)-5,8-dibenzyl-13-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate?
The IUPAC name of (4-chlorophenyl)methyl N-[4-[(2R,5R,8S,11S,14S)-5,8-dibenzyl-13-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate (CID 52942900) is (4-chlorophenyl)methyl N-[4-[(2R,5R,8S,11S,14S)-5,8-dibenzyl-13-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate.
What is the SMILES notation for (4-chlorophenyl)methyl N-[4-[(2R,5R,8S,11S,14S)-5,8-dibenzyl-13-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate?
The canonical SMILES for (4-chlorophenyl)methyl N-[4-[(2R,5R,8S,11S,14S)-5,8-dibenzyl-13-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate is CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCNC(=O)OCc2ccc(Cl)cc2)NC(=O)[C@H](C(C)C)N(C)C1=O.
What is the InChIKey of (4-chlorophenyl)methyl N-[4-[(2R,5R,8S,11S,14S)-5,8-dibenzyl-13-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate?
The InChIKey is OPAPGVFPUICVTG-DSVGPAFQSA-N. The full InChI is InChI=1S/C44H57ClN6O7/c1-28(2)24-37-43(56)51(5)38(29(3)4)42(55)47-34(18-12-13-23-46-44(57)58-27-32-19-21-33(45)22-20-32)39(52)48-35(25-30-14-8-6-9-15-30)40(53)49-36(41(54)50-37)26-31-16-10-7-11-17-31/h6-11,14-17,19-22,28-29,34-38H,12-13,18,23-27H2,1-5H3,(H,46,57)(H,47,55)(H,48,52)(H,49,53)(H,50,54)/t34-,35-,36+,37+,38+/m1/s1.
What are the key properties of (4-chlorophenyl)methyl N-[4-[(2R,5R,8S,11S,14S)-5,8-dibenzyl-13-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate?
(4-chlorophenyl)methyl N-[4-[(2R,5R,8S,11S,14S)-5,8-dibenzyl-13-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate has a molecular weight of 817.43 g/mol, XLogP of 4.70, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-[4-[(2R,5R,8S,11S,14S)-5,8-dibenzyl-13-methyl-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate is sourced from PubChem (CID 52942900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).