(3S,6S,9S,12S)-3-benzyl-9,12-bis(hydroxymethyl)-4-methyl-6-(2-methylpropyl)-1-thia-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone

C25H36N4O7S — CID 71720109

IUPAC(3S,6S,9S,12S)-3-benzyl-9,12-bis(hydroxymethyl)-4-methyl-6-(2-methylpropyl)-1-thia-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CCSC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C25H36N4O7S/c1-15(2)11-17-24(35)29(3)20(12-16-7-5-4-6-8-16)25(36)37-10-9-21(32)26-18(13-30)22(33)28-19(14-31)23(34)27-17/h4-8,15,17-20,30-31H,9-14H2,1-3H3,(H,26,32)(H,27,34)(H,28,33)/t17-,18-,19-,20-/m0/s1
InChIKeyRNUCDAKIXUEMIZ-MUGJNUQGSA-N
MW536.65 g/mol
LogP-0.80
Rot. Bonds6

About (3S,6S,9S,12S)-3-benzyl-9,12-bis(hydroxymethyl)-4-methyl-6-(2-methylpropyl)-1-thia-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone

(3S,6S,9S,12S)-3-benzyl-9,12-bis(hydroxymethyl)-4-methyl-6-(2-methylpropyl)-1-thia-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone (PubChem CID 71720109) has the molecular formula C25H36N4O7S and a molecular weight of 536.65 g/mol. Its IUPAC name is (3S,6S,9S,12S)-3-benzyl-9,12-bis(hydroxymethyl)-4-methyl-6-(2-methylpropyl)-1-thia-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6S,9S,12S)-3-benzyl-9,12-bis(hydroxymethyl)-4-methyl-6-(2-methylpropyl)-1-thia-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
PubChem CID71720109
Molecular FormulaC25H36N4O7S
Molecular Weight536.65 g/mol
Exact Mass536.23
IUPAC Name(3S,6S,9S,12S)-3-benzyl-9,12-bis(hydroxymethyl)-4-methyl-6-(2-methylpropyl)-1-thia-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CCSC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C25H36N4O7S/c1-15(2)11-17-24(35)29(3)20(12-16-7-5-4-6-8-16)25(36)37-10-9-21(32)26-18(13-30)22(33)28-19(14-31)23(34)27-17/h4-8,15,17-20,30-31H,9-14H2,1-3H3,(H,26,32)(H,27,34)(H,28,33)/t17-,18-,19-,20-/m0/s1
InChIKeyRNUCDAKIXUEMIZ-MUGJNUQGSA-N
XLogP-0.80
TPSA165.14 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 5-0.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12S)-3-benzyl-9,12-bis(hydroxymethyl)-4-methyl-6-(2-methylpropyl)-1-thia-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S)-3-benzyl-9,12-bis(hydroxymethyl)-4-methyl-6-(2-methylpropyl)-1-thia-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6S,9S,12S)-3-benzyl-9,12-bis(hydroxymethyl)-4-methyl-6-(2-methylpropyl)-1-thia-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone (CID 71720109) is (3S,6S,9S,12S)-3-benzyl-9,12-bis(hydroxymethyl)-4-methyl-6-(2-methylpropyl)-1-thia-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3S,6S,9S,12S)-3-benzyl-9,12-bis(hydroxymethyl)-4-methyl-6-(2-methylpropyl)-1-thia-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6S,9S,12S)-3-benzyl-9,12-bis(hydroxymethyl)-4-methyl-6-(2-methylpropyl)-1-thia-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone is CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CCSC(=O)[C@H](Cc2ccccc2)N(C)C1=O.
What is the InChIKey of (3S,6S,9S,12S)-3-benzyl-9,12-bis(hydroxymethyl)-4-methyl-6-(2-methylpropyl)-1-thia-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The InChIKey is RNUCDAKIXUEMIZ-MUGJNUQGSA-N. The full InChI is InChI=1S/C25H36N4O7S/c1-15(2)11-17-24(35)29(3)20(12-16-7-5-4-6-8-16)25(36)37-10-9-21(32)26-18(13-30)22(33)28-19(14-31)23(34)27-17/h4-8,15,17-20,30-31H,9-14H2,1-3H3,(H,26,32)(H,27,34)(H,28,33)/t17-,18-,19-,20-/m0/s1.
What are the key properties of (3S,6S,9S,12S)-3-benzyl-9,12-bis(hydroxymethyl)-4-methyl-6-(2-methylpropyl)-1-thia-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
(3S,6S,9S,12S)-3-benzyl-9,12-bis(hydroxymethyl)-4-methyl-6-(2-methylpropyl)-1-thia-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone has a molecular weight of 536.65 g/mol, XLogP of -0.80, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S)-3-benzyl-9,12-bis(hydroxymethyl)-4-methyl-6-(2-methylpropyl)-1-thia-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 71720109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).