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

C33H53N5O5 — CID 11204171

IUPAC(3S,6S,9S,12S,15S)-3-benzyl-1-methyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C33H53N5O5/c1-19(2)15-24-29(39)36-26(18-23-13-11-10-12-14-23)33(43)38(9)27(17-21(5)6)31(41)34-25(16-20(3)4)30(40)37-28(22(7)8)32(42)35-24/h10-14,19-22,24-28H,15-18H2,1-9H3,(H,34,41)(H,35,42)(H,36,39)(H,37,40)/t24-,25-,26-,27-,28-/m0/s1
InChIKeyPLPPAFQUTLZGQM-XLIKFSOKSA-N
MW599.82 g/mol
LogP2.80
Rot. Bonds9

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

(3S,6S,9S,12S,15S)-3-benzyl-1-methyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 11204171) has the molecular formula C33H53N5O5 and a molecular weight of 599.82 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S)-3-benzyl-1-methyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6S,9S,12S,15S)-3-benzyl-1-methyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID11204171
Molecular FormulaC33H53N5O5
Molecular Weight599.82 g/mol
Exact Mass599.40
IUPAC Name(3S,6S,9S,12S,15S)-3-benzyl-1-methyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C33H53N5O5/c1-19(2)15-24-29(39)36-26(18-23-13-11-10-12-14-23)33(43)38(9)27(17-21(5)6)31(41)34-25(16-20(3)4)30(40)37-28(22(7)8)32(42)35-24/h10-14,19-22,24-28H,15-18H2,1-9H3,(H,34,41)(H,35,42)(H,36,39)(H,37,40)/t24-,25-,26-,27-,28-/m0/s1
InChIKeyPLPPAFQUTLZGQM-XLIKFSOKSA-N
XLogP2.80
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.82
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S,6S,9S,12S,15S)-3-benzyl-1-methyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-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-1-methyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6S,9S,12S,15S)-3-benzyl-1-methyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 11204171) is (3S,6S,9S,12S,15S)-3-benzyl-1-methyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-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-1-methyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6S,9S,12S,15S)-3-benzyl-1-methyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S,9S,12S,15S)-3-benzyl-1-methyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The InChIKey is PLPPAFQUTLZGQM-XLIKFSOKSA-N. The full InChI is InChI=1S/C33H53N5O5/c1-19(2)15-24-29(39)36-26(18-23-13-11-10-12-14-23)33(43)38(9)27(17-21(5)6)31(41)34-25(16-20(3)4)30(40)37-28(22(7)8)32(42)35-24/h10-14,19-22,24-28H,15-18H2,1-9H3,(H,34,41)(H,35,42)(H,36,39)(H,37,40)/t24-,25-,26-,27-,28-/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S)-3-benzyl-1-methyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
(3S,6S,9S,12S,15S)-3-benzyl-1-methyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 599.82 g/mol, XLogP of 2.80, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S)-3-benzyl-1-methyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 11204171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).