(8S)-13-methanimidoyl-8-phenyl-1-(3-phenylprop-2-enoyl)-1,5,9,13-tetrazacycloheptadecan-6-one

C29H39N5O2 — CID 162873623

IUPAC(8S)-13-methanimidoyl-8-phenyl-1-(3-phenylprop-2-enoyl)-1,5,9,13-tetrazacycloheptadecan-6-one
SMILES[H]/N=C/N1CCCCN(C(=O)C=Cc2ccccc2)CCCNC(=O)C[C@@H](c2ccccc2)NCCC1
InChIInChI=1S/C29H39N5O2/c30-24-33-19-7-8-21-34(29(36)16-15-25-11-3-1-4-12-25)22-10-18-32-28(35)23-27(31-17-9-20-33)26-13-5-2-6-14-26/h1-6,11-16,24,27,30-31H,7-10,17-23H2,(H,32,35)/b16-15?,30-24+/t27-/m0/s1
InChIKeyNFLWYWGWAOASJD-MDGQPMIMSA-N
MW489.66 g/mol
LogP3.85
Rot. Bonds4

About (8S)-13-methanimidoyl-8-phenyl-1-(3-phenylprop-2-enoyl)-1,5,9,13-tetrazacycloheptadecan-6-one

(8S)-13-methanimidoyl-8-phenyl-1-(3-phenylprop-2-enoyl)-1,5,9,13-tetrazacycloheptadecan-6-one (PubChem CID 162873623) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is (8S)-13-methanimidoyl-8-phenyl-1-(3-phenylprop-2-enoyl)-1,5,9,13-tetrazacycloheptadecan-6-one.

Molecular Properties

Compound Name(8S)-13-methanimidoyl-8-phenyl-1-(3-phenylprop-2-enoyl)-1,5,9,13-tetrazacycloheptadecan-6-one
PubChem CID162873623
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC Name(8S)-13-methanimidoyl-8-phenyl-1-(3-phenylprop-2-enoyl)-1,5,9,13-tetrazacycloheptadecan-6-one
SMILES[H]/N=C/N1CCCCN(C(=O)C=Cc2ccccc2)CCCNC(=O)C[C@@H](c2ccccc2)NCCC1
InChIInChI=1S/C29H39N5O2/c30-24-33-19-7-8-21-34(29(36)16-15-25-11-3-1-4-12-25)22-10-18-32-28(35)23-27(31-17-9-20-33)26-13-5-2-6-14-26/h1-6,11-16,24,27,30-31H,7-10,17-23H2,(H,32,35)/b16-15?,30-24+/t27-/m0/s1
InChIKeyNFLWYWGWAOASJD-MDGQPMIMSA-N
XLogP3.85
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S)-13-methanimidoyl-8-phenyl-1-(3-phenylprop-2-enoyl)-1,5,9,13-tetrazacycloheptadecan-6-one?
The IUPAC name of (8S)-13-methanimidoyl-8-phenyl-1-(3-phenylprop-2-enoyl)-1,5,9,13-tetrazacycloheptadecan-6-one (CID 162873623) is (8S)-13-methanimidoyl-8-phenyl-1-(3-phenylprop-2-enoyl)-1,5,9,13-tetrazacycloheptadecan-6-one.
What is the SMILES notation for (8S)-13-methanimidoyl-8-phenyl-1-(3-phenylprop-2-enoyl)-1,5,9,13-tetrazacycloheptadecan-6-one?
The canonical SMILES for (8S)-13-methanimidoyl-8-phenyl-1-(3-phenylprop-2-enoyl)-1,5,9,13-tetrazacycloheptadecan-6-one is [H]/N=C/N1CCCCN(C(=O)C=Cc2ccccc2)CCCNC(=O)C[C@@H](c2ccccc2)NCCC1.
What is the InChIKey of (8S)-13-methanimidoyl-8-phenyl-1-(3-phenylprop-2-enoyl)-1,5,9,13-tetrazacycloheptadecan-6-one?
The InChIKey is NFLWYWGWAOASJD-MDGQPMIMSA-N. The full InChI is InChI=1S/C29H39N5O2/c30-24-33-19-7-8-21-34(29(36)16-15-25-11-3-1-4-12-25)22-10-18-32-28(35)23-27(31-17-9-20-33)26-13-5-2-6-14-26/h1-6,11-16,24,27,30-31H,7-10,17-23H2,(H,32,35)/b16-15?,30-24+/t27-/m0/s1.
What are the key properties of (8S)-13-methanimidoyl-8-phenyl-1-(3-phenylprop-2-enoyl)-1,5,9,13-tetrazacycloheptadecan-6-one?
(8S)-13-methanimidoyl-8-phenyl-1-(3-phenylprop-2-enoyl)-1,5,9,13-tetrazacycloheptadecan-6-one has a molecular weight of 489.66 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-13-methanimidoyl-8-phenyl-1-(3-phenylprop-2-enoyl)-1,5,9,13-tetrazacycloheptadecan-6-one is sourced from PubChem (CID 162873623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).