(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

C32H49ClN4O6 — CID 125376019

IUPAC(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
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C32H49ClN4O6/c1-17(2)13-23-28(38)34-24(16-21-9-11-22(33)12-10-21)29(39)36-25(14-18(3)4)32(42)43-26(15-19(5)6)30(40)37-27(20(7)8)31(41)35-23/h9-12,17-20,23-27H,13-16H2,1-8H3,(H,34,38)(H,35,41)(H,36,39)(H,37,40)/t23-,24-,25-,26-,27-/m0/s1
InChIKeyZCCXNXCEJWJNPQ-IRGGMKSGSA-N
MW621.22 g/mol
LogP3.54
Rot. Bonds9

About (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

(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 (PubChem CID 125376019) has the molecular formula C32H49ClN4O6 and a molecular weight of 621.22 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125376019
Molecular FormulaC32H49ClN4O6
Molecular Weight621.22 g/mol
Exact Mass620.33
IUPAC Name(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
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C32H49ClN4O6/c1-17(2)13-23-28(38)34-24(16-21-9-11-22(33)12-10-21)29(39)36-25(14-18(3)4)32(42)43-26(15-19(5)6)30(40)37-27(20(7)8)31(41)35-23/h9-12,17-20,23-27H,13-16H2,1-8H3,(H,34,38)(H,35,41)(H,36,39)(H,37,40)/t23-,24-,25-,26-,27-/m0/s1
InChIKeyZCCXNXCEJWJNPQ-IRGGMKSGSA-N
XLogP3.54
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.22
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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,9R,12S,15R)-3-[[4-(methylamino)phenyl]methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 139588730
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,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 139589795
(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,15,27-trimethyl-6,9,18,30-tetrakis(2-methylpropyl)-12,21,24,33,36-penta(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
CID 177384799
3-butan-2-yl-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 162815793
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O.
What is the InChIKey of (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?
The InChIKey is ZCCXNXCEJWJNPQ-IRGGMKSGSA-N. The full InChI is InChI=1S/C32H49ClN4O6/c1-17(2)13-23-28(38)34-24(16-21-9-11-22(33)12-10-21)29(39)36-25(14-18(3)4)32(42)43-26(15-19(5)6)30(40)37-27(20(7)8)31(41)35-23/h9-12,17-20,23-27H,13-16H2,1-8H3,(H,34,38)(H,35,41)(H,36,39)(H,37,40)/t23-,24-,25-,26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 621.22 g/mol, XLogP of 3.54, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125376019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).