(3S,6S,9S,12S)-3-benzyl-12-[(4-methoxyphenyl)methyl]-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone

C35H48N4O7 — CID 102532086

IUPAC(3S,6S,9S,12S)-3-benzyl-12-[(4-methoxyphenyl)methyl]-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone
SMILESCOc1ccc(C[C@@H]2NC(=O)C(CC(C)C)OC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC2=O)cc1
InChIInChI=1S/C35H48N4O7/c1-20(2)17-28-32(41)36-26(18-24-13-15-25(45-7)16-14-24)31(40)38-30(22(5)6)34(43)39-29(21(3)4)33(42)37-27(35(44)46-28)19-23-11-9-8-10-12-23/h8-16,20-22,26-30H,17-19H2,1-7H3,(H,36,41)(H,37,42)(H,38,40)(H,39,43)/t26-,27-,28?,29-,30-/m0/s1
InChIKeyWKERJLDDFPCQLL-TXXVDURSSA-N
MW636.79 g/mol
LogP2.70
Rot. Bonds9

About (3S,6S,9S,12S)-3-benzyl-12-[(4-methoxyphenyl)methyl]-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone

(3S,6S,9S,12S)-3-benzyl-12-[(4-methoxyphenyl)methyl]-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 102532086) has the molecular formula C35H48N4O7 and a molecular weight of 636.79 g/mol. Its IUPAC name is (3S,6S,9S,12S)-3-benzyl-12-[(4-methoxyphenyl)methyl]-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6S,9S,12S)-3-benzyl-12-[(4-methoxyphenyl)methyl]-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID102532086
Molecular FormulaC35H48N4O7
Molecular Weight636.79 g/mol
Exact Mass636.35
IUPAC Name(3S,6S,9S,12S)-3-benzyl-12-[(4-methoxyphenyl)methyl]-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone
SMILESCOc1ccc(C[C@@H]2NC(=O)C(CC(C)C)OC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC2=O)cc1
InChIInChI=1S/C35H48N4O7/c1-20(2)17-28-32(41)36-26(18-24-13-15-25(45-7)16-14-24)31(40)38-30(22(5)6)34(43)39-29(21(3)4)33(42)37-27(35(44)46-28)19-23-11-9-8-10-12-23/h8-16,20-22,26-30H,17-19H2,1-7H3,(H,36,41)(H,37,42)(H,38,40)(H,39,43)/t26-,27-,28?,29-,30-/m0/s1
InChIKeyWKERJLDDFPCQLL-TXXVDURSSA-N
XLogP2.70
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.79
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S,6S,9S,12S)-3-benzyl-12-[(4-methoxyphenyl)methyl]-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone with MolForge

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Related Compounds

(3S,6S,9S,12S,15S)-6-[(4-chlorophenyl)methyl]-3,9,15-tris(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone
CID 125376019
(3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 52949314
(3R,6R,9R,12R,15S,18S,21R,24R,27S,30R)-3,18-dibenzyl-6,12,15,21,27,30-hexakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 45483926
(3R,6R,9R,12R,15R)-6-benzyl-10-methyl-3,9,15-tris(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone
CID 22297867
(3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 155533576
(3R,6R,9R,12S,15S)-3-benzyl-6,12-bis(2-methylpropyl)-15-(phenylmethoxymethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 45482602
9-[(4-hydroperoxyphenyl)methyl]-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone
CID 163110966
(3R,6S,9S,12S,15S)-3-[(4-bromophenyl)methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25015960
3-benzyl-6-butan-2-yl-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 72749504
(3S,6S,9S,12S,15S)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11444787
(3R,6R,9R,12R,15R)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11353895
(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[(4-methoxyphenyl)methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 122595071

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S)-3-benzyl-12-[(4-methoxyphenyl)methyl]-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6S,9S,12S)-3-benzyl-12-[(4-methoxyphenyl)methyl]-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone (CID 102532086) is (3S,6S,9S,12S)-3-benzyl-12-[(4-methoxyphenyl)methyl]-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3S,6S,9S,12S)-3-benzyl-12-[(4-methoxyphenyl)methyl]-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6S,9S,12S)-3-benzyl-12-[(4-methoxyphenyl)methyl]-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone is COc1ccc(C[C@@H]2NC(=O)C(CC(C)C)OC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC2=O)cc1.
What is the InChIKey of (3S,6S,9S,12S)-3-benzyl-12-[(4-methoxyphenyl)methyl]-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone?
The InChIKey is WKERJLDDFPCQLL-TXXVDURSSA-N. The full InChI is InChI=1S/C35H48N4O7/c1-20(2)17-28-32(41)36-26(18-24-13-15-25(45-7)16-14-24)31(40)38-30(22(5)6)34(43)39-29(21(3)4)33(42)37-27(35(44)46-28)19-23-11-9-8-10-12-23/h8-16,20-22,26-30H,17-19H2,1-7H3,(H,36,41)(H,37,42)(H,38,40)(H,39,43)/t26-,27-,28?,29-,30-/m0/s1.
What are the key properties of (3S,6S,9S,12S)-3-benzyl-12-[(4-methoxyphenyl)methyl]-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone?
(3S,6S,9S,12S)-3-benzyl-12-[(4-methoxyphenyl)methyl]-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 636.79 g/mol, XLogP of 2.70, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S)-3-benzyl-12-[(4-methoxyphenyl)methyl]-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 102532086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).