(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

C30H47N5O5 — CID 24778037

IUPAC(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C30H47N5O5/c1-17(2)13-22-27(37)31-20(7)26(36)32-23(14-18(3)4)28(38)35-25(16-21-11-9-8-10-12-21)30(40)34-24(15-19(5)6)29(39)33-22/h8-12,17-20,22-25H,13-16H2,1-7H3,(H,31,37)(H,32,36)(H,33,39)(H,34,40)(H,35,38)/t20-,22-,23-,24-,25-/m0/s1
InChIKeyPGDVEUCKNHMEMP-NPJMLQJUSA-N
MW557.74 g/mol
LogP1.82
Rot. Bonds8

About (3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 24778037) has the molecular formula C30H47N5O5 and a molecular weight of 557.74 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID24778037
Molecular FormulaC30H47N5O5
Molecular Weight557.74 g/mol
Exact Mass557.36
IUPAC Name(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C30H47N5O5/c1-17(2)13-22-27(37)31-20(7)26(36)32-23(14-18(3)4)28(38)35-25(16-21-11-9-8-10-12-21)30(40)34-24(15-19(5)6)29(39)33-22/h8-12,17-20,22-25H,13-16H2,1-7H3,(H,31,37)(H,32,36)(H,33,39)(H,34,40)(H,35,38)/t20-,22-,23-,24-,25-/m0/s1
InChIKeyPGDVEUCKNHMEMP-NPJMLQJUSA-N
XLogP1.82
TPSA145.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.74
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-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,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 24778037) is (3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The InChIKey is PGDVEUCKNHMEMP-NPJMLQJUSA-N. The full InChI is InChI=1S/C30H47N5O5/c1-17(2)13-22-27(37)31-20(7)26(36)32-23(14-18(3)4)28(38)35-25(16-21-11-9-8-10-12-21)30(40)34-24(15-19(5)6)29(39)33-22/h8-12,17-20,22-25H,13-16H2,1-7H3,(H,31,37)(H,32,36)(H,33,39)(H,34,40)(H,35,38)/t20-,22-,23-,24-,25-/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 557.74 g/mol, XLogP of 1.82, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 24778037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).