(3S,6R,9S,12S,15S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)-9-propan-2-yl-12,15-bis(tritylsulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

C61H69N5O5S2 — CID 134139186

IUPAC(3S,6R,9S,12S,15S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)-9-propan-2-yl-12,15-bis(tritylsulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC1=O
InChIInChI=1S/C61H69N5O5S2/c1-7-43(6)54-59(71)64-51(39-72-60(44-26-14-8-15-27-44,45-28-16-9-17-29-45)46-30-18-10-19-31-46)56(68)63-52(57(69)65-53(42(4)5)58(70)62-50(38-41(2)3)55(67)66-54)40-73-61(47-32-20-11-21-33-47,48-34-22-12-23-35-48)49-36-24-13-25-37-49/h8-37,41-43,50-54H,7,38-40H2,1-6H3,(H,62,70)(H,63,68)(H,64,71)(H,65,69)(H,66,67)/t43-,50+,51+,52+,53-,54-/m0/s1
InChIKeyICYPJNZJUFGALC-PDTBJYIYSA-N
MW1016.39 g/mol
LogP9.62
Rot. Bonds17

About (3S,6R,9S,12S,15S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)-9-propan-2-yl-12,15-bis(tritylsulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

(3S,6R,9S,12S,15S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)-9-propan-2-yl-12,15-bis(tritylsulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 134139186) has the molecular formula C61H69N5O5S2 and a molecular weight of 1016.39 g/mol. Its IUPAC name is (3S,6R,9S,12S,15S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)-9-propan-2-yl-12,15-bis(tritylsulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6R,9S,12S,15S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)-9-propan-2-yl-12,15-bis(tritylsulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID134139186
Molecular FormulaC61H69N5O5S2
Molecular Weight1016.39 g/mol
Exact Mass1015.47
IUPAC Name(3S,6R,9S,12S,15S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)-9-propan-2-yl-12,15-bis(tritylsulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC1=O
InChIInChI=1S/C61H69N5O5S2/c1-7-43(6)54-59(71)64-51(39-72-60(44-26-14-8-15-27-44,45-28-16-9-17-29-45)46-30-18-10-19-31-46)56(68)63-52(57(69)65-53(42(4)5)58(70)62-50(38-41(2)3)55(67)66-54)40-73-61(47-32-20-11-21-33-47,48-34-22-12-23-35-48)49-36-24-13-25-37-49/h8-37,41-43,50-54H,7,38-40H2,1-6H3,(H,62,70)(H,63,68)(H,64,71)(H,65,69)(H,66,67)/t43-,50+,51+,52+,53-,54-/m0/s1
InChIKeyICYPJNZJUFGALC-PDTBJYIYSA-N
XLogP9.62
TPSA145.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.39
LogP ≤ 59.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12S,15S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)-9-propan-2-yl-12,15-bis(tritylsulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6R,9S,12S,15S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)-9-propan-2-yl-12,15-bis(tritylsulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 134139186) is (3S,6R,9S,12S,15S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)-9-propan-2-yl-12,15-bis(tritylsulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3S,6R,9S,12S,15S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)-9-propan-2-yl-12,15-bis(tritylsulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6R,9S,12S,15S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)-9-propan-2-yl-12,15-bis(tritylsulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC1=O.
What is the InChIKey of (3S,6R,9S,12S,15S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)-9-propan-2-yl-12,15-bis(tritylsulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The InChIKey is ICYPJNZJUFGALC-PDTBJYIYSA-N. The full InChI is InChI=1S/C61H69N5O5S2/c1-7-43(6)54-59(71)64-51(39-72-60(44-26-14-8-15-27-44,45-28-16-9-17-29-45)46-30-18-10-19-31-46)56(68)63-52(57(69)65-53(42(4)5)58(70)62-50(38-41(2)3)55(67)66-54)40-73-61(47-32-20-11-21-33-47,48-34-22-12-23-35-48)49-36-24-13-25-37-49/h8-37,41-43,50-54H,7,38-40H2,1-6H3,(H,62,70)(H,63,68)(H,64,71)(H,65,69)(H,66,67)/t43-,50+,51+,52+,53-,54-/m0/s1.
What are the key properties of (3S,6R,9S,12S,15S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)-9-propan-2-yl-12,15-bis(tritylsulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
(3S,6R,9S,12S,15S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)-9-propan-2-yl-12,15-bis(tritylsulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 1016.39 g/mol, XLogP of 9.62, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12S,15S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)-9-propan-2-yl-12,15-bis(tritylsulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 134139186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).