(3S,6S,9R,12S,16R)-6-[(2S)-butan-2-yl]-9-methyl-16-[(E)-2-phenylethenyl]-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone

C30H44N4O6 — CID 53355936

IUPAC(3S,6S,9R,12S,16R)-6-[(2S)-butan-2-yl]-9-methyl-16-[(E)-2-phenylethenyl]-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)C[C@H](/C=C/c2ccccc2)OC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C30H44N4O6/c1-8-19(6)26-29(38)33-25(18(4)5)30(39)40-22(15-14-21-12-10-9-11-13-21)16-23(35)32-24(17(2)3)28(37)31-20(7)27(36)34-26/h9-15,17-20,22,24-26H,8,16H2,1-7H3,(H,31,37)(H,32,35)(H,33,38)(H,34,36)/b15-14+/t19-,20+,22-,24-,25-,26-/m0/s1
InChIKeySMWGFJCKWZCJNQ-VTKBYMJVSA-N
MW556.70 g/mol
LogP2.33
Rot. Bonds6

About (3S,6S,9R,12S,16R)-6-[(2S)-butan-2-yl]-9-methyl-16-[(E)-2-phenylethenyl]-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone

(3S,6S,9R,12S,16R)-6-[(2S)-butan-2-yl]-9-methyl-16-[(E)-2-phenylethenyl]-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone (PubChem CID 53355936) has the molecular formula C30H44N4O6 and a molecular weight of 556.70 g/mol. Its IUPAC name is (3S,6S,9R,12S,16R)-6-[(2S)-butan-2-yl]-9-methyl-16-[(E)-2-phenylethenyl]-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6S,9R,12S,16R)-6-[(2S)-butan-2-yl]-9-methyl-16-[(E)-2-phenylethenyl]-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
PubChem CID53355936
Molecular FormulaC30H44N4O6
Molecular Weight556.70 g/mol
Exact Mass556.33
IUPAC Name(3S,6S,9R,12S,16R)-6-[(2S)-butan-2-yl]-9-methyl-16-[(E)-2-phenylethenyl]-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)C[C@H](/C=C/c2ccccc2)OC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C30H44N4O6/c1-8-19(6)26-29(38)33-25(18(4)5)30(39)40-22(15-14-21-12-10-9-11-13-21)16-23(35)32-24(17(2)3)28(37)31-20(7)27(36)34-26/h9-15,17-20,22,24-26H,8,16H2,1-7H3,(H,31,37)(H,32,35)(H,33,38)(H,34,36)/b15-14+/t19-,20+,22-,24-,25-,26-/m0/s1
InChIKeySMWGFJCKWZCJNQ-VTKBYMJVSA-N
XLogP2.33
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,6S,9R,12S,16R)-6-[(2S)-butan-2-yl]-9-methyl-16-[(E)-2-phenylethenyl]-3,12-di(propan-2-yl)-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,6S,9R,12S,16R)-6-[(2S)-butan-2-yl]-9-methyl-16-[(E)-2-phenylethenyl]-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6S,9R,12S,16R)-6-[(2S)-butan-2-yl]-9-methyl-16-[(E)-2-phenylethenyl]-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone (CID 53355936) is (3S,6S,9R,12S,16R)-6-[(2S)-butan-2-yl]-9-methyl-16-[(E)-2-phenylethenyl]-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3S,6S,9R,12S,16R)-6-[(2S)-butan-2-yl]-9-methyl-16-[(E)-2-phenylethenyl]-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6S,9R,12S,16R)-6-[(2S)-butan-2-yl]-9-methyl-16-[(E)-2-phenylethenyl]-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone is CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)C[C@H](/C=C/c2ccccc2)OC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (3S,6S,9R,12S,16R)-6-[(2S)-butan-2-yl]-9-methyl-16-[(E)-2-phenylethenyl]-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The InChIKey is SMWGFJCKWZCJNQ-VTKBYMJVSA-N. The full InChI is InChI=1S/C30H44N4O6/c1-8-19(6)26-29(38)33-25(18(4)5)30(39)40-22(15-14-21-12-10-9-11-13-21)16-23(35)32-24(17(2)3)28(37)31-20(7)27(36)34-26/h9-15,17-20,22,24-26H,8,16H2,1-7H3,(H,31,37)(H,32,35)(H,33,38)(H,34,36)/b15-14+/t19-,20+,22-,24-,25-,26-/m0/s1.
What are the key properties of (3S,6S,9R,12S,16R)-6-[(2S)-butan-2-yl]-9-methyl-16-[(E)-2-phenylethenyl]-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
(3S,6S,9R,12S,16R)-6-[(2S)-butan-2-yl]-9-methyl-16-[(E)-2-phenylethenyl]-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone has a molecular weight of 556.70 g/mol, XLogP of 2.33, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,12S,16R)-6-[(2S)-butan-2-yl]-9-methyl-16-[(E)-2-phenylethenyl]-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 53355936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).