dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate

C26H44N4O4 — CID 100949269

IUPACdodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCCCCCCCCCCCOC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H44N4O4/c1-2-3-4-5-6-7-8-9-10-14-20-33-24(31)23(18-15-19-29-25(27)28)30-26(32)34-21-22-16-12-11-13-17-22/h11-13,16-17,23H,2-10,14-15,18-21H2,1H3,(H,30,32)(H4,27,28,29)/t23-/m0/s1
InChIKeyYLBZAVYIXWBFNF-QHCPKHFHSA-N
MW476.66 g/mol
LogP4.80
Rot. Bonds19

About dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate

dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 100949269) has the molecular formula C26H44N4O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namedodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID100949269
Molecular FormulaC26H44N4O4
Molecular Weight476.66 g/mol
Exact Mass476.34
IUPAC Namedodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCCCCCCCCCCCOC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H44N4O4/c1-2-3-4-5-6-7-8-9-10-14-20-33-24(31)23(18-15-19-29-25(27)28)30-26(32)34-21-22-16-12-11-13-17-22/h11-13,16-17,23H,2-10,14-15,18-21H2,1H3,(H,30,32)(H4,27,28,29)/t23-/m0/s1
InChIKeyYLBZAVYIXWBFNF-QHCPKHFHSA-N
XLogP4.80
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.66
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 71336674
benzyl (3S)-6-(diaminomethylideneamino)-2-oxo-3-(phenylmethoxycarbonylamino)hexanoate
CID 57077082
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 71336673
benzyl N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 25082488
methyl 5-(diaminomethylideneamino)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 139600682
heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 91699712
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
CID 7077354

Frequently Asked Questions

What is the IUPAC name of dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate (CID 100949269) is dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate is CCCCCCCCCCCCOC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1.
What is the InChIKey of dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is YLBZAVYIXWBFNF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H44N4O4/c1-2-3-4-5-6-7-8-9-10-14-20-33-24(31)23(18-15-19-29-25(27)28)30-26(32)34-21-22-16-12-11-13-17-22/h11-13,16-17,23H,2-10,14-15,18-21H2,1H3,(H,30,32)(H4,27,28,29)/t23-/m0/s1.
What are the key properties of dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate?
dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 476.66 g/mol, XLogP of 4.80, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 100949269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).