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

C30H55N5O5 — CID 139585148

IUPAC(3S,6S,9S,12S,15S)-1-methyl-6,9,12,15-tetrakis(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C30H55N5O5/c1-16(2)12-21-26(36)32-23(14-18(5)6)28(38)34-25(20(9)10)30(40)35(11)24(15-19(7)8)29(39)33-22(13-17(3)4)27(37)31-21/h16-25H,12-15H2,1-11H3,(H,31,37)(H,32,36)(H,33,39)(H,34,38)/t21-,22-,23-,24-,25-/m0/s1
InChIKeyBXWBHHNYEHJKBE-KEOOTSPTSA-N
MW565.80 g/mol
LogP2.61
Rot. Bonds9

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

(3S,6S,9S,12S,15S)-1-methyl-6,9,12,15-tetrakis(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 139585148) has the molecular formula C30H55N5O5 and a molecular weight of 565.80 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S)-1-methyl-6,9,12,15-tetrakis(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6S,9S,12S,15S)-1-methyl-6,9,12,15-tetrakis(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID139585148
Molecular FormulaC30H55N5O5
Molecular Weight565.80 g/mol
Exact Mass565.42
IUPAC Name(3S,6S,9S,12S,15S)-1-methyl-6,9,12,15-tetrakis(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C30H55N5O5/c1-16(2)12-21-26(36)32-23(14-18(5)6)28(38)34-25(20(9)10)30(40)35(11)24(15-19(7)8)29(39)33-22(13-17(3)4)27(37)31-21/h16-25H,12-15H2,1-11H3,(H,31,37)(H,32,36)(H,33,39)(H,34,38)/t21-,22-,23-,24-,25-/m0/s1
InChIKeyBXWBHHNYEHJKBE-KEOOTSPTSA-N
XLogP2.61
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.80
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S,6S,9S,12S,15S)-1-methyl-6,9,12,15-tetrakis(2-methylpropyl)-3-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)-1-methyl-6,9,12,15-tetrakis(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6S,9S,12S,15S)-1-methyl-6,9,12,15-tetrakis(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 139585148) is (3S,6S,9S,12S,15S)-1-methyl-6,9,12,15-tetrakis(2-methylpropyl)-3-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)-1-methyl-6,9,12,15-tetrakis(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6S,9S,12S,15S)-1-methyl-6,9,12,15-tetrakis(2-methylpropyl)-3-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](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (3S,6S,9S,12S,15S)-1-methyl-6,9,12,15-tetrakis(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The InChIKey is BXWBHHNYEHJKBE-KEOOTSPTSA-N. The full InChI is InChI=1S/C30H55N5O5/c1-16(2)12-21-26(36)32-23(14-18(5)6)28(38)34-25(20(9)10)30(40)35(11)24(15-19(7)8)29(39)33-22(13-17(3)4)27(37)31-21/h16-25H,12-15H2,1-11H3,(H,31,37)(H,32,36)(H,33,39)(H,34,38)/t21-,22-,23-,24-,25-/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S)-1-methyl-6,9,12,15-tetrakis(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
(3S,6S,9S,12S,15S)-1-methyl-6,9,12,15-tetrakis(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 565.80 g/mol, XLogP of 2.61, 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)-1-methyl-6,9,12,15-tetrakis(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 139585148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).