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

C33H52BrN5O5 — CID 11181486

IUPAC(3S,6S,9S,12S,15S)-15-[(4-bromophenyl)methyl]-1-methyl-3,9,12-tris(2-methylpropyl)-6-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](Cc2ccc(Br)cc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C33H52BrN5O5/c1-18(2)14-24-29(40)35-25(15-19(3)4)30(41)38-28(21(7)8)32(43)37-26(16-20(5)6)33(44)39(9)27(31(42)36-24)17-22-10-12-23(34)13-11-22/h10-13,18-21,24-28H,14-17H2,1-9H3,(H,35,40)(H,36,42)(H,37,43)(H,38,41)/t24-,25-,26-,27-,28-/m0/s1
InChIKeyWTXHZGYXTAYVDE-XLIKFSOKSA-N
MW678.71 g/mol
LogP3.57
Rot. Bonds9

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

(3S,6S,9S,12S,15S)-15-[(4-bromophenyl)methyl]-1-methyl-3,9,12-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 11181486) has the molecular formula C33H52BrN5O5 and a molecular weight of 678.71 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S)-15-[(4-bromophenyl)methyl]-1-methyl-3,9,12-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6S,9S,12S,15S)-15-[(4-bromophenyl)methyl]-1-methyl-3,9,12-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID11181486
Molecular FormulaC33H52BrN5O5
Molecular Weight678.71 g/mol
Exact Mass677.32
IUPAC Name(3S,6S,9S,12S,15S)-15-[(4-bromophenyl)methyl]-1-methyl-3,9,12-tris(2-methylpropyl)-6-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](Cc2ccc(Br)cc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C33H52BrN5O5/c1-18(2)14-24-29(40)35-25(15-19(3)4)30(41)38-28(21(7)8)32(43)37-26(16-20(5)6)33(44)39(9)27(31(42)36-24)17-22-10-12-23(34)13-11-22/h10-13,18-21,24-28H,14-17H2,1-9H3,(H,35,40)(H,36,42)(H,37,43)(H,38,41)/t24-,25-,26-,27-,28-/m0/s1
InChIKeyWTXHZGYXTAYVDE-XLIKFSOKSA-N
XLogP3.57
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.71
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S,6S,9S,12S,15S)-15-[(4-bromophenyl)methyl]-1-methyl-3,9,12-tris(2-methylpropyl)-6-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)-15-[(4-bromophenyl)methyl]-1-methyl-3,9,12-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6S,9S,12S,15S)-15-[(4-bromophenyl)methyl]-1-methyl-3,9,12-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 11181486) is (3S,6S,9S,12S,15S)-15-[(4-bromophenyl)methyl]-1-methyl-3,9,12-tris(2-methylpropyl)-6-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)-15-[(4-bromophenyl)methyl]-1-methyl-3,9,12-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6S,9S,12S,15S)-15-[(4-bromophenyl)methyl]-1-methyl-3,9,12-tris(2-methylpropyl)-6-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](Cc2ccc(Br)cc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (3S,6S,9S,12S,15S)-15-[(4-bromophenyl)methyl]-1-methyl-3,9,12-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The InChIKey is WTXHZGYXTAYVDE-XLIKFSOKSA-N. The full InChI is InChI=1S/C33H52BrN5O5/c1-18(2)14-24-29(40)35-25(15-19(3)4)30(41)38-28(21(7)8)32(43)37-26(16-20(5)6)33(44)39(9)27(31(42)36-24)17-22-10-12-23(34)13-11-22/h10-13,18-21,24-28H,14-17H2,1-9H3,(H,35,40)(H,36,42)(H,37,43)(H,38,41)/t24-,25-,26-,27-,28-/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S)-15-[(4-bromophenyl)methyl]-1-methyl-3,9,12-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
(3S,6S,9S,12S,15S)-15-[(4-bromophenyl)methyl]-1-methyl-3,9,12-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 678.71 g/mol, XLogP of 3.57, 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)-15-[(4-bromophenyl)methyl]-1-methyl-3,9,12-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 11181486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).