ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate

C28H48N4O5 — CID 11249418

IUPACethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C1=CCCNC1
InChIInChI=1S/C28H48N4O5/c1-8-37-25(33)12-11-22(14-18(2)3)30-27(35)23(15-19(4)5)32-28(36)24(16-20(6)7)31-26(34)21-10-9-13-29-17-21/h10-12,18-20,22-24,29H,8-9,13-17H2,1-7H3,(H,30,35)(H,31,34)(H,32,36)/b12-11+/t22-,23+,24+/m1/s1
InChIKeyTZDUGNSHEUDISW-PSKLOVCDSA-N
MW520.72 g/mol
LogP2.62
Rot. Bonds15

About ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate

ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate (PubChem CID 11249418) has the molecular formula C28H48N4O5 and a molecular weight of 520.72 g/mol. Its IUPAC name is ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate
PubChem CID11249418
Molecular FormulaC28H48N4O5
Molecular Weight520.72 g/mol
Exact Mass520.36
IUPAC Nameethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C1=CCCNC1
InChIInChI=1S/C28H48N4O5/c1-8-37-25(33)12-11-22(14-18(2)3)30-27(35)23(15-19(4)5)32-28(36)24(16-20(6)7)31-26(34)21-10-9-13-29-17-21/h10-12,18-20,22-24,29H,8-9,13-17H2,1-7H3,(H,30,35)(H,31,34)(H,32,36)/b12-11+/t22-,23+,24+/m1/s1
InChIKeyTZDUGNSHEUDISW-PSKLOVCDSA-N
XLogP2.62
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.72
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate?
The IUPAC name of ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate (CID 11249418) is ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate?
The canonical SMILES for ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate is CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C1=CCCNC1.
What is the InChIKey of ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate?
The InChIKey is TZDUGNSHEUDISW-PSKLOVCDSA-N. The full InChI is InChI=1S/C28H48N4O5/c1-8-37-25(33)12-11-22(14-18(2)3)30-27(35)23(15-19(4)5)32-28(36)24(16-20(6)7)31-26(34)21-10-9-13-29-17-21/h10-12,18-20,22-24,29H,8-9,13-17H2,1-7H3,(H,30,35)(H,31,34)(H,32,36)/b12-11+/t22-,23+,24+/m1/s1.
What are the key properties of ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate?
ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate has a molecular weight of 520.72 g/mol, XLogP of 2.62, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate is sourced from PubChem (CID 11249418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).