benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate

C106H128N16O22 — CID 44542738

IUPACbenzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate
SMILESO=C(NCCC[C@@H]1NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC1=O)OCc1ccccc1
InChIInChI=1S/C106H128N16O22/c123-91-81(49-25-57-107-101(133)139-67-75-37-13-3-14-38-75)113-94(126)86(54-30-62-112-106(138)144-72-80-47-23-8-24-48-80)118-98(130)90-56-32-64-122(90)100(132)88(66-74-35-11-2-12-36-74)120-96(128)84(52-28-60-110-104(136)142-70-78-43-19-6-20-44-78)116-92(124)82(50-26-58-108-102(134)140-68-76-39-15-4-16-40-76)114-93(125)85(53-29-61-111-105(137)143-71-79-45-21-7-22-46-79)117-97(129)89-55-31-63-121(89)99(131)87(65-73-33-9-1-10-34-73)119-95(127)83(115-91)51-27-59-109-103(135)141-69-77-41-17-5-18-42-77/h1-24,33-48,81-90H,25-32,49-72H2,(H,107,133)(H,108,134)(H,109,135)(H,110,136)(H,111,137)(H,112,138)(H,113,126)(H,114,125)(H,115,123)(H,116,124)(H,117,129)(H,118,130)(H,119,127)(H,120,128)/t81-,82-,83-,84-,85-,86-,87+,88+,89-,90-/m0/s1
InChIKeyMFXFYBSAOCTXKK-KWEQIIRGSA-N
MW1978.28 g/mol
LogP8.59
Rot. Bonds40

About benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate

benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate (PubChem CID 44542738) has the molecular formula C106H128N16O22 and a molecular weight of 1978.28 g/mol. Its IUPAC name is benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate
PubChem CID44542738
Molecular FormulaC106H128N16O22
Molecular Weight1978.28 g/mol
Exact Mass1976.94
IUPAC Namebenzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate
SMILESO=C(NCCC[C@@H]1NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC1=O)OCc1ccccc1
InChIInChI=1S/C106H128N16O22/c123-91-81(49-25-57-107-101(133)139-67-75-37-13-3-14-38-75)113-94(126)86(54-30-62-112-106(138)144-72-80-47-23-8-24-48-80)118-98(130)90-56-32-64-122(90)100(132)88(66-74-35-11-2-12-36-74)120-96(128)84(52-28-60-110-104(136)142-70-78-43-19-6-20-44-78)116-92(124)82(50-26-58-108-102(134)140-68-76-39-15-4-16-40-76)114-93(125)85(53-29-61-111-105(137)143-71-79-45-21-7-22-46-79)117-97(129)89-55-31-63-121(89)99(131)87(65-73-33-9-1-10-34-73)119-95(127)83(115-91)51-27-59-109-103(135)141-69-77-41-17-5-18-42-77/h1-24,33-48,81-90H,25-32,49-72H2,(H,107,133)(H,108,134)(H,109,135)(H,110,136)(H,111,137)(H,112,138)(H,113,126)(H,114,125)(H,115,123)(H,116,124)(H,117,129)(H,118,130)(H,119,127)(H,120,128)/t81-,82-,83-,84-,85-,86-,87+,88+,89-,90-/m0/s1
InChIKeyMFXFYBSAOCTXKK-KWEQIIRGSA-N
XLogP8.59
TPSA503.40 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds40
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001978.28
LogP ≤ 58.59
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate with MolForge

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Related Compounds

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CID 46915156
(3S,6R,9S,12R)-3,6-dibenzyl-9-(4-hydroxybutyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
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CID 10328291
6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium
CID 159946650
(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-9,12,15,18,21-pentakis(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontane-2,5,8,11,14,17,20,23,26,29-decone
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benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate
CID 122390563
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CID 59894799
(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrakis(3-aminopropyl)-3,21-dibenzyl-9,27-didecyl-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
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(3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 155565792
(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrakis(4-aminobutyl)-3,21-dibenzyl-9,27-bis(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;tetrahydrobromide
CID 53483093

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate?
The IUPAC name of benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate (CID 44542738) is benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate is O=C(NCCC[C@@H]1NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate?
The InChIKey is MFXFYBSAOCTXKK-KWEQIIRGSA-N. The full InChI is InChI=1S/C106H128N16O22/c123-91-81(49-25-57-107-101(133)139-67-75-37-13-3-14-38-75)113-94(126)86(54-30-62-112-106(138)144-72-80-47-23-8-24-48-80)118-98(130)90-56-32-64-122(90)100(132)88(66-74-35-11-2-12-36-74)120-96(128)84(52-28-60-110-104(136)142-70-78-43-19-6-20-44-78)116-92(124)82(50-26-58-108-102(134)140-68-76-39-15-4-16-40-76)114-93(125)85(53-29-61-111-105(137)143-71-79-45-21-7-22-46-79)117-97(129)89-55-31-63-121(89)99(131)87(65-73-33-9-1-10-34-73)119-95(127)83(115-91)51-27-59-109-103(135)141-69-77-41-17-5-18-42-77/h1-24,33-48,81-90H,25-32,49-72H2,(H,107,133)(H,108,134)(H,109,135)(H,110,136)(H,111,137)(H,112,138)(H,113,126)(H,114,125)(H,115,123)(H,116,124)(H,117,129)(H,118,130)(H,119,127)(H,120,128)/t81-,82-,83-,84-,85-,86-,87+,88+,89-,90-/m0/s1.
What are the key properties of benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate?
benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate has a molecular weight of 1978.28 g/mol, XLogP of 8.59, 40 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate is sourced from PubChem (CID 44542738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).