(3R,6S,9S,12S,15S,18S,21S,24R)-15,24-dibenzyl-6,9,12,21-tetrabutyl-18-[(1R)-1-hydroxyethyl]-N,10,16,22-tetramethyl-5,8,11,14,17,20,23,26-octaoxo-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacosane-3-carboxamide

C55H85N9O10S — CID 164623820

IUPAC(3R,6S,9S,12S,15S,18S,21S,24R)-15,24-dibenzyl-6,9,12,21-tetrabutyl-18-[(1R)-1-hydroxyethyl]-N,10,16,22-tetramethyl-5,8,11,14,17,20,23,26-octaoxo-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacosane-3-carboxamide
SMILESCCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCC)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NC)NC1=O
InChIInChI=1S/C55H85N9O10S/c1-10-14-28-39-49(68)60-42(48(67)56-6)34-75-35-46(66)57-41(32-37-24-20-18-21-25-37)54(73)63(8)44(31-17-13-4)51(70)61-47(36(5)65)55(74)64(9)45(33-38-26-22-19-23-27-38)52(71)59-40(29-15-11-2)53(72)62(7)43(30-16-12-3)50(69)58-39/h18-27,36,39-45,47,65H,10-17,28-35H2,1-9H3,(H,56,67)(H,57,66)(H,58,69)(H,59,71)(H,60,68)(H,61,70)/t36-,39+,40+,41-,42+,43+,44+,45+,47+/m1/s1
InChIKeyXNKCERNHRBDDCS-DNPCKZBFSA-N
MW1064.40 g/mol
LogP3.01
Rot. Bonds18

About (3R,6S,9S,12S,15S,18S,21S,24R)-15,24-dibenzyl-6,9,12,21-tetrabutyl-18-[(1R)-1-hydroxyethyl]-N,10,16,22-tetramethyl-5,8,11,14,17,20,23,26-octaoxo-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacosane-3-carboxamide

(3R,6S,9S,12S,15S,18S,21S,24R)-15,24-dibenzyl-6,9,12,21-tetrabutyl-18-[(1R)-1-hydroxyethyl]-N,10,16,22-tetramethyl-5,8,11,14,17,20,23,26-octaoxo-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacosane-3-carboxamide (PubChem CID 164623820) has the molecular formula C55H85N9O10S and a molecular weight of 1064.40 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18S,21S,24R)-15,24-dibenzyl-6,9,12,21-tetrabutyl-18-[(1R)-1-hydroxyethyl]-N,10,16,22-tetramethyl-5,8,11,14,17,20,23,26-octaoxo-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacosane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S,9S,12S,15S,18S,21S,24R)-15,24-dibenzyl-6,9,12,21-tetrabutyl-18-[(1R)-1-hydroxyethyl]-N,10,16,22-tetramethyl-5,8,11,14,17,20,23,26-octaoxo-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacosane-3-carboxamide
PubChem CID164623820
Molecular FormulaC55H85N9O10S
Molecular Weight1064.40 g/mol
Exact Mass1063.61
IUPAC Name(3R,6S,9S,12S,15S,18S,21S,24R)-15,24-dibenzyl-6,9,12,21-tetrabutyl-18-[(1R)-1-hydroxyethyl]-N,10,16,22-tetramethyl-5,8,11,14,17,20,23,26-octaoxo-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacosane-3-carboxamide
SMILESCCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCC)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NC)NC1=O
InChIInChI=1S/C55H85N9O10S/c1-10-14-28-39-49(68)60-42(48(67)56-6)34-75-35-46(66)57-41(32-37-24-20-18-21-25-37)54(73)63(8)44(31-17-13-4)51(70)61-47(36(5)65)55(74)64(9)45(33-38-26-22-19-23-27-38)52(71)59-40(29-15-11-2)53(72)62(7)43(30-16-12-3)50(69)58-39/h18-27,36,39-45,47,65H,10-17,28-35H2,1-9H3,(H,56,67)(H,57,66)(H,58,69)(H,59,71)(H,60,68)(H,61,70)/t36-,39+,40+,41-,42+,43+,44+,45+,47+/m1/s1
InChIKeyXNKCERNHRBDDCS-DNPCKZBFSA-N
XLogP3.01
TPSA255.76 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001064.40
LogP ≤ 53.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (3R,6S,9S,12S,15S,18S,21S,24R)-15,24-dibenzyl-6,9,12,21-tetrabutyl-18-[(1R)-1-hydroxyethyl]-N,10,16,22-tetramethyl-5,8,11,14,17,20,23,26-octaoxo-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacosane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,18S,21S,24R)-15,24-dibenzyl-6,9,12,21-tetrabutyl-18-[(1R)-1-hydroxyethyl]-N,10,16,22-tetramethyl-5,8,11,14,17,20,23,26-octaoxo-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacosane-3-carboxamide?
The IUPAC name of (3R,6S,9S,12S,15S,18S,21S,24R)-15,24-dibenzyl-6,9,12,21-tetrabutyl-18-[(1R)-1-hydroxyethyl]-N,10,16,22-tetramethyl-5,8,11,14,17,20,23,26-octaoxo-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacosane-3-carboxamide (CID 164623820) is (3R,6S,9S,12S,15S,18S,21S,24R)-15,24-dibenzyl-6,9,12,21-tetrabutyl-18-[(1R)-1-hydroxyethyl]-N,10,16,22-tetramethyl-5,8,11,14,17,20,23,26-octaoxo-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacosane-3-carboxamide.
What is the SMILES notation for (3R,6S,9S,12S,15S,18S,21S,24R)-15,24-dibenzyl-6,9,12,21-tetrabutyl-18-[(1R)-1-hydroxyethyl]-N,10,16,22-tetramethyl-5,8,11,14,17,20,23,26-octaoxo-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacosane-3-carboxamide?
The canonical SMILES for (3R,6S,9S,12S,15S,18S,21S,24R)-15,24-dibenzyl-6,9,12,21-tetrabutyl-18-[(1R)-1-hydroxyethyl]-N,10,16,22-tetramethyl-5,8,11,14,17,20,23,26-octaoxo-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacosane-3-carboxamide is CCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCC)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NC)NC1=O.
What is the InChIKey of (3R,6S,9S,12S,15S,18S,21S,24R)-15,24-dibenzyl-6,9,12,21-tetrabutyl-18-[(1R)-1-hydroxyethyl]-N,10,16,22-tetramethyl-5,8,11,14,17,20,23,26-octaoxo-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacosane-3-carboxamide?
The InChIKey is XNKCERNHRBDDCS-DNPCKZBFSA-N. The full InChI is InChI=1S/C55H85N9O10S/c1-10-14-28-39-49(68)60-42(48(67)56-6)34-75-35-46(66)57-41(32-37-24-20-18-21-25-37)54(73)63(8)44(31-17-13-4)51(70)61-47(36(5)65)55(74)64(9)45(33-38-26-22-19-23-27-38)52(71)59-40(29-15-11-2)53(72)62(7)43(30-16-12-3)50(69)58-39/h18-27,36,39-45,47,65H,10-17,28-35H2,1-9H3,(H,56,67)(H,57,66)(H,58,69)(H,59,71)(H,60,68)(H,61,70)/t36-,39+,40+,41-,42+,43+,44+,45+,47+/m1/s1.
What are the key properties of (3R,6S,9S,12S,15S,18S,21S,24R)-15,24-dibenzyl-6,9,12,21-tetrabutyl-18-[(1R)-1-hydroxyethyl]-N,10,16,22-tetramethyl-5,8,11,14,17,20,23,26-octaoxo-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacosane-3-carboxamide?
(3R,6S,9S,12S,15S,18S,21S,24R)-15,24-dibenzyl-6,9,12,21-tetrabutyl-18-[(1R)-1-hydroxyethyl]-N,10,16,22-tetramethyl-5,8,11,14,17,20,23,26-octaoxo-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacosane-3-carboxamide has a molecular weight of 1064.40 g/mol, XLogP of 3.01, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,12S,15S,18S,21S,24R)-15,24-dibenzyl-6,9,12,21-tetrabutyl-18-[(1R)-1-hydroxyethyl]-N,10,16,22-tetramethyl-5,8,11,14,17,20,23,26-octaoxo-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacosane-3-carboxamide is sourced from PubChem (CID 164623820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).