benzyl 6-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]hexanoate

C22H37N5O4 — CID 166550130

IUPACbenzyl 6-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]hexanoate
SMILESNCCN(CCN)C(=O)CC[C@H](N)C(=O)NCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C22H37N5O4/c23-12-15-27(16-13-24)20(28)11-10-19(25)22(30)26-14-6-2-5-9-21(29)31-17-18-7-3-1-4-8-18/h1,3-4,7-8,19H,2,5-6,9-17,23-25H2,(H,26,30)/t19-/m0/s1
InChIKeyUINMYGXXJLNWLZ-IBGZPJMESA-N
MW435.57 g/mol
LogP0.26
Rot. Bonds16

About benzyl 6-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]hexanoate

benzyl 6-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]hexanoate (PubChem CID 166550130) has the molecular formula C22H37N5O4 and a molecular weight of 435.57 g/mol. Its IUPAC name is benzyl 6-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]hexanoate.

Molecular Properties

Compound Namebenzyl 6-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]hexanoate
PubChem CID166550130
Molecular FormulaC22H37N5O4
Molecular Weight435.57 g/mol
Exact Mass435.28
IUPAC Namebenzyl 6-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]hexanoate
SMILESNCCN(CCN)C(=O)CC[C@H](N)C(=O)NCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C22H37N5O4/c23-12-15-27(16-13-24)20(28)11-10-19(25)22(30)26-14-6-2-5-9-21(29)31-17-18-7-3-1-4-8-18/h1,3-4,7-8,19H,2,5-6,9-17,23-25H2,(H,26,30)/t19-/m0/s1
InChIKeyUINMYGXXJLNWLZ-IBGZPJMESA-N
XLogP0.26
TPSA153.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 6-(2,6-diaminohexanoylamino)hexanoate
CID 123609901
3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid
CID 59745169
benzyl (4S)-4-amino-5-oxo-5-(propylamino)pentanoate
CID 143979155
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
N,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide
CID 129151968
benzyl 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate;hydrochloride
CID 69462227
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl N-[3-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propyl]-N-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]carbamate
CID 126626918
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441
ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride
CID 119290928
(2S)-2-amino-N-(8-aminooctyl)-3-phenylpropanamide
CID 134824441

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]hexanoate?
The IUPAC name of benzyl 6-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]hexanoate (CID 166550130) is benzyl 6-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]hexanoate.
What is the SMILES notation for benzyl 6-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]hexanoate?
The canonical SMILES for benzyl 6-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]hexanoate is NCCN(CCN)C(=O)CC[C@H](N)C(=O)NCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]hexanoate?
The InChIKey is UINMYGXXJLNWLZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H37N5O4/c23-12-15-27(16-13-24)20(28)11-10-19(25)22(30)26-14-6-2-5-9-21(29)31-17-18-7-3-1-4-8-18/h1,3-4,7-8,19H,2,5-6,9-17,23-25H2,(H,26,30)/t19-/m0/s1.
What are the key properties of benzyl 6-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]hexanoate?
benzyl 6-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]hexanoate has a molecular weight of 435.57 g/mol, XLogP of 0.26, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]hexanoate is sourced from PubChem (CID 166550130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).