(3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone

C30H46N4O6 — CID 122203641

IUPAC(3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
SMILESCCC[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1
InChIInChI=1S/C30H46N4O6/c1-7-11-22-17-26(35)32-24(16-21-12-9-8-10-13-21)29(38)33-23(14-18(2)3)28(37)31-20(6)27(36)34-25(15-19(4)5)30(39)40-22/h8-10,12-13,18-20,22-25H,7,11,14-17H2,1-6H3,(H,31,37)(H,32,35)(H,33,38)(H,34,36)/t20-,22-,23-,24+,25+/m1/s1
InChIKeyMORYTXVBPXJFDZ-HFDWIEFGSA-N
MW558.72 g/mol
LogP2.40
Rot. Bonds8

About (3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone

(3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone (PubChem CID 122203641) has the molecular formula C30H46N4O6 and a molecular weight of 558.72 g/mol. Its IUPAC name is (3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
PubChem CID122203641
Molecular FormulaC30H46N4O6
Molecular Weight558.72 g/mol
Exact Mass558.34
IUPAC Name(3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
SMILESCCC[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1
InChIInChI=1S/C30H46N4O6/c1-7-11-22-17-26(35)32-24(16-21-12-9-8-10-13-21)29(38)33-23(14-18(2)3)28(37)31-20(6)27(36)34-25(15-19(4)5)30(39)40-22/h8-10,12-13,18-20,22-25H,7,11,14-17H2,1-6H3,(H,31,37)(H,32,35)(H,33,38)(H,34,36)/t20-,22-,23-,24+,25+/m1/s1
InChIKeyMORYTXVBPXJFDZ-HFDWIEFGSA-N
XLogP2.40
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone (CID 122203641) is (3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone is CCC[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1.
What is the InChIKey of (3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The InChIKey is MORYTXVBPXJFDZ-HFDWIEFGSA-N. The full InChI is InChI=1S/C30H46N4O6/c1-7-11-22-17-26(35)32-24(16-21-12-9-8-10-13-21)29(38)33-23(14-18(2)3)28(37)31-20(6)27(36)34-25(15-19(4)5)30(39)40-22/h8-10,12-13,18-20,22-25H,7,11,14-17H2,1-6H3,(H,31,37)(H,32,35)(H,33,38)(H,34,36)/t20-,22-,23-,24+,25+/m1/s1.
What are the key properties of (3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
(3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone has a molecular weight of 558.72 g/mol, XLogP of 2.40, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 122203641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).