2-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-15,24,27-tribenzyl-30-(3-carbamimidamidopropyl)-12,33-bis[(1R)-1-hydroxyethyl]-9,36-bis[(4-hydroxyphenyl)methyl]-18-methyl-2,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1,7,10,13,16,19,22,25,28,31,34,37-dodecazatricyclo[37.3.0.03,7]dotetracontan-21-yl]acetamide

C76H96N16O17 — CID 122178150

IUPAC2-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-15,24,27-tribenzyl-30-(3-carbamimidamidopropyl)-12,33-bis[(1R)-1-hydroxyethyl]-9,36-bis[(4-hydroxyphenyl)methyl]-18-methyl-2,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1,7,10,13,16,19,22,25,28,31,34,37-dodecazatricyclo[37.3.0.03,7]dotetracontan-21-yl]acetamide
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C76H96N16O17/c1-42-64(98)83-55(38-47-20-11-6-12-21-47)69(103)90-63(44(3)94)73(107)88-58(40-49-27-31-51(96)32-28-49)74(108)92-35-15-24-60(92)75(109)91-34-14-23-59(91)71(105)87-56(39-48-25-29-50(95)30-26-48)70(104)89-62(43(2)93)72(106)82-52(22-13-33-80-76(78)79)65(99)84-53(36-45-16-7-4-8-17-45)67(101)85-54(37-46-18-9-5-10-19-46)68(102)86-57(41-61(77)97)66(100)81-42/h4-12,16-21,25-32,42-44,52-60,62-63,93-96H,13-15,22-24,33-41H2,1-3H3,(H2,77,97)(H,81,100)(H,82,106)(H,83,98)(H,84,99)(H,85,101)(H,86,102)(H,87,105)(H,88,107)(H,89,104)(H,90,103)(H4,78,79,80)/t42-,43+,44+,52-,53-,54-,55-,56-,57-,58-,59-,60+,62-,63-/m0/s1
InChIKeyCMUIIIJAMAXXJO-IMSVJTHKSA-N
MW1505.70 g/mol
LogP-2.63
Rot. Bonds18

About 2-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-15,24,27-tribenzyl-30-(3-carbamimidamidopropyl)-12,33-bis[(1R)-1-hydroxyethyl]-9,36-bis[(4-hydroxyphenyl)methyl]-18-methyl-2,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1,7,10,13,16,19,22,25,28,31,34,37-dodecazatricyclo[37.3.0.03,7]dotetracontan-21-yl]acetamide

2-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-15,24,27-tribenzyl-30-(3-carbamimidamidopropyl)-12,33-bis[(1R)-1-hydroxyethyl]-9,36-bis[(4-hydroxyphenyl)methyl]-18-methyl-2,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1,7,10,13,16,19,22,25,28,31,34,37-dodecazatricyclo[37.3.0.03,7]dotetracontan-21-yl]acetamide (PubChem CID 122178150) has the molecular formula C76H96N16O17 and a molecular weight of 1505.70 g/mol. Its IUPAC name is 2-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-15,24,27-tribenzyl-30-(3-carbamimidamidopropyl)-12,33-bis[(1R)-1-hydroxyethyl]-9,36-bis[(4-hydroxyphenyl)methyl]-18-methyl-2,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1,7,10,13,16,19,22,25,28,31,34,37-dodecazatricyclo[37.3.0.03,7]dotetracontan-21-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-15,24,27-tribenzyl-30-(3-carbamimidamidopropyl)-12,33-bis[(1R)-1-hydroxyethyl]-9,36-bis[(4-hydroxyphenyl)methyl]-18-methyl-2,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1,7,10,13,16,19,22,25,28,31,34,37-dodecazatricyclo[37.3.0.03,7]dotetracontan-21-yl]acetamide
PubChem CID122178150
Molecular FormulaC76H96N16O17
Molecular Weight1505.70 g/mol
Exact Mass1504.71
IUPAC Name2-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-15,24,27-tribenzyl-30-(3-carbamimidamidopropyl)-12,33-bis[(1R)-1-hydroxyethyl]-9,36-bis[(4-hydroxyphenyl)methyl]-18-methyl-2,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1,7,10,13,16,19,22,25,28,31,34,37-dodecazatricyclo[37.3.0.03,7]dotetracontan-21-yl]acetamide
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C76H96N16O17/c1-42-64(98)83-55(38-47-20-11-6-12-21-47)69(103)90-63(44(3)94)73(107)88-58(40-49-27-31-51(96)32-28-49)74(108)92-35-15-24-60(92)75(109)91-34-14-23-59(91)71(105)87-56(39-48-25-29-50(95)30-26-48)70(104)89-62(43(2)93)72(106)82-52(22-13-33-80-76(78)79)65(99)84-53(36-45-16-7-4-8-17-45)67(101)85-54(37-46-18-9-5-10-19-46)68(102)86-57(41-61(77)97)66(100)81-42/h4-12,16-21,25-32,42-44,52-60,62-63,93-96H,13-15,22-24,33-41H2,1-3H3,(H2,77,97)(H,81,100)(H,82,106)(H,83,98)(H,84,99)(H,85,101)(H,86,102)(H,87,105)(H,88,107)(H,89,104)(H,90,103)(H4,78,79,80)/t42-,43+,44+,52-,53-,54-,55-,56-,57-,58-,59-,60+,62-,63-/m0/s1
InChIKeyCMUIIIJAMAXXJO-IMSVJTHKSA-N
XLogP-2.63
TPSA517.53 Ų
H-Bond Donors18
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001505.70
LogP ≤ 5-2.63
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-15,24,27-tribenzyl-30-(3-carbamimidamidopropyl)-12,33-bis[(1R)-1-hydroxyethyl]-9,36-bis[(4-hydroxyphenyl)methyl]-18-methyl-2,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1,7,10,13,16,19,22,25,28,31,34,37-dodecazatricyclo[37.3.0.03,7]dotetracontan-21-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-15,24,27-tribenzyl-30-(3-carbamimidamidopropyl)-12,33-bis[(1R)-1-hydroxyethyl]-9,36-bis[(4-hydroxyphenyl)methyl]-18-methyl-2,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1,7,10,13,16,19,22,25,28,31,34,37-dodecazatricyclo[37.3.0.03,7]dotetracontan-21-yl]acetamide?
The IUPAC name of 2-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-15,24,27-tribenzyl-30-(3-carbamimidamidopropyl)-12,33-bis[(1R)-1-hydroxyethyl]-9,36-bis[(4-hydroxyphenyl)methyl]-18-methyl-2,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1,7,10,13,16,19,22,25,28,31,34,37-dodecazatricyclo[37.3.0.03,7]dotetracontan-21-yl]acetamide (CID 122178150) is 2-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-15,24,27-tribenzyl-30-(3-carbamimidamidopropyl)-12,33-bis[(1R)-1-hydroxyethyl]-9,36-bis[(4-hydroxyphenyl)methyl]-18-methyl-2,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1,7,10,13,16,19,22,25,28,31,34,37-dodecazatricyclo[37.3.0.03,7]dotetracontan-21-yl]acetamide.
What is the SMILES notation for 2-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-15,24,27-tribenzyl-30-(3-carbamimidamidopropyl)-12,33-bis[(1R)-1-hydroxyethyl]-9,36-bis[(4-hydroxyphenyl)methyl]-18-methyl-2,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1,7,10,13,16,19,22,25,28,31,34,37-dodecazatricyclo[37.3.0.03,7]dotetracontan-21-yl]acetamide?
The canonical SMILES for 2-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-15,24,27-tribenzyl-30-(3-carbamimidamidopropyl)-12,33-bis[(1R)-1-hydroxyethyl]-9,36-bis[(4-hydroxyphenyl)methyl]-18-methyl-2,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1,7,10,13,16,19,22,25,28,31,34,37-dodecazatricyclo[37.3.0.03,7]dotetracontan-21-yl]acetamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of 2-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-15,24,27-tribenzyl-30-(3-carbamimidamidopropyl)-12,33-bis[(1R)-1-hydroxyethyl]-9,36-bis[(4-hydroxyphenyl)methyl]-18-methyl-2,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1,7,10,13,16,19,22,25,28,31,34,37-dodecazatricyclo[37.3.0.03,7]dotetracontan-21-yl]acetamide?
The InChIKey is CMUIIIJAMAXXJO-IMSVJTHKSA-N. The full InChI is InChI=1S/C76H96N16O17/c1-42-64(98)83-55(38-47-20-11-6-12-21-47)69(103)90-63(44(3)94)73(107)88-58(40-49-27-31-51(96)32-28-49)74(108)92-35-15-24-60(92)75(109)91-34-14-23-59(91)71(105)87-56(39-48-25-29-50(95)30-26-48)70(104)89-62(43(2)93)72(106)82-52(22-13-33-80-76(78)79)65(99)84-53(36-45-16-7-4-8-17-45)67(101)85-54(37-46-18-9-5-10-19-46)68(102)86-57(41-61(77)97)66(100)81-42/h4-12,16-21,25-32,42-44,52-60,62-63,93-96H,13-15,22-24,33-41H2,1-3H3,(H2,77,97)(H,81,100)(H,82,106)(H,83,98)(H,84,99)(H,85,101)(H,86,102)(H,87,105)(H,88,107)(H,89,104)(H,90,103)(H4,78,79,80)/t42-,43+,44+,52-,53-,54-,55-,56-,57-,58-,59-,60+,62-,63-/m0/s1.
What are the key properties of 2-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-15,24,27-tribenzyl-30-(3-carbamimidamidopropyl)-12,33-bis[(1R)-1-hydroxyethyl]-9,36-bis[(4-hydroxyphenyl)methyl]-18-methyl-2,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1,7,10,13,16,19,22,25,28,31,34,37-dodecazatricyclo[37.3.0.03,7]dotetracontan-21-yl]acetamide?
2-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-15,24,27-tribenzyl-30-(3-carbamimidamidopropyl)-12,33-bis[(1R)-1-hydroxyethyl]-9,36-bis[(4-hydroxyphenyl)methyl]-18-methyl-2,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1,7,10,13,16,19,22,25,28,31,34,37-dodecazatricyclo[37.3.0.03,7]dotetracontan-21-yl]acetamide has a molecular weight of 1505.70 g/mol, XLogP of -2.63, 18 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-15,24,27-tribenzyl-30-(3-carbamimidamidopropyl)-12,33-bis[(1R)-1-hydroxyethyl]-9,36-bis[(4-hydroxyphenyl)methyl]-18-methyl-2,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1,7,10,13,16,19,22,25,28,31,34,37-dodecazatricyclo[37.3.0.03,7]dotetracontan-21-yl]acetamide is sourced from PubChem (CID 122178150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).