benzyl 5-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate

C26H28N2O5 — CID 144963457

IUPACbenzyl 5-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
SMILESC=C/C=C\C(=C)NC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H28N2O5/c1-3-4-11-20(2)27-24(29)17-16-23(25(30)32-18-21-12-7-5-8-13-21)28-26(31)33-19-22-14-9-6-10-15-22/h3-15,23H,1-2,16-19H2,(H,27,29)(H,28,31)/b11-4-
InChIKeyBJWAIRUODVHNKI-WCIBSUBMSA-N
MW448.52 g/mol
LogP4.18
Rot. Bonds12

About benzyl 5-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate

benzyl 5-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 144963457) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is benzyl 5-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namebenzyl 5-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID144963457
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Namebenzyl 5-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
SMILESC=C/C=C\C(=C)NC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H28N2O5/c1-3-4-11-20(2)27-24(29)17-16-23(25(30)32-18-21-12-7-5-8-13-21)28-26(31)33-19-22-14-9-6-10-15-22/h3-15,23H,1-2,16-19H2,(H,27,29)(H,28,31)/b11-4-
InChIKeyBJWAIRUODVHNKI-WCIBSUBMSA-N
XLogP4.18
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
benzyl (2S)-5-(2,2-diphenylhydrazinyl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 126007491
benzyl (2S)-5-(cyclopropylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 155726369
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
benzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate
CID 139643103
benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate
CID 130398412
ethyl (2S)-5-[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 59821487
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
CID 102479995
1-O-benzyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(prop-2-enoxycarbonylamino)pentanedioate
CID 167311522
benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 10956741

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of benzyl 5-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate (CID 144963457) is benzyl 5-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for benzyl 5-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for benzyl 5-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate is C=C/C=C\C(=C)NC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is BJWAIRUODVHNKI-WCIBSUBMSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-3-4-11-20(2)27-24(29)17-16-23(25(30)32-18-21-12-7-5-8-13-21)28-26(31)33-19-22-14-9-6-10-15-22/h3-15,23H,1-2,16-19H2,(H,27,29)(H,28,31)/b11-4-.
What are the key properties of benzyl 5-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
benzyl 5-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 448.52 g/mol, XLogP of 4.18, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 144963457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).