(2S)-5-(diaminomethylideneamino)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]pentanoic acid

C23H46N4O6S — CID 101380663

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)COCCOCCOCCCCCCCCCCCS)C(=O)O
InChIInChI=1S/C23H46N4O6S/c24-23(25)26-12-10-11-20(22(29)30)27-21(28)19-33-17-16-32-15-14-31-13-8-6-4-2-1-3-5-7-9-18-34/h20,34H,1-19H2,(H,27,28)(H,29,30)(H4,24,25,26)/t20-/m0/s1
InChIKeyMIPBTFFVAMJJEO-FQEVSTJZSA-N
MW506.71 g/mol
LogP2.10
Rot. Bonds25

About (2S)-5-(diaminomethylideneamino)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]pentanoic acid (PubChem CID 101380663) has the molecular formula C23H46N4O6S and a molecular weight of 506.71 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]pentanoic acid
PubChem CID101380663
Molecular FormulaC23H46N4O6S
Molecular Weight506.71 g/mol
Exact Mass506.31
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)COCCOCCOCCCCCCCCCCCS)C(=O)O
InChIInChI=1S/C23H46N4O6S/c24-23(25)26-12-10-11-20(22(29)30)27-21(28)19-33-17-16-32-15-14-31-13-8-6-4-2-1-3-5-7-9-18-34/h20,34H,1-19H2,(H,27,28)(H,29,30)(H4,24,25,26)/t20-/m0/s1
InChIKeyMIPBTFFVAMJJEO-FQEVSTJZSA-N
XLogP2.10
TPSA158.49 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.71
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-5-(diaminomethylideneamino)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[8-(diaminomethylideneamino)-4-oxo-5-[[4-oxo-5-[2-[2-[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyl]amino]octanoyl]amino]butanedioic acid
CID 157082286
(2S)-2-[[2-[2-(11-sulfanylundecoxy)ethoxy]acetyl]amino]butanedioic acid
CID 101380653
(2S)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]butanedioic acid
CID 101380654
(2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentanoyl]amino]acetyl]amino]butanedioic acid
CID 53474453
(2S)-3-phenyl-2-[[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]propanoic acid
CID 101380651
(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 145454739
8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
CID 118550139
(2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid
CID 10407104
(2S)-5-(diaminomethylideneamino)-2-(2-ethoxyethoxycarbonylamino)pentanoic acid
CID 54043745
5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid
CID 123566302
(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175721919
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18257302

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]pentanoic acid (CID 101380663) is (2S)-5-(diaminomethylideneamino)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)COCCOCCOCCCCCCCCCCCS)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]pentanoic acid?
The InChIKey is MIPBTFFVAMJJEO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H46N4O6S/c24-23(25)26-12-10-11-20(22(29)30)27-21(28)19-33-17-16-32-15-14-31-13-8-6-4-2-1-3-5-7-9-18-34/h20,34H,1-19H2,(H,27,28)(H,29,30)(H4,24,25,26)/t20-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]pentanoic acid has a molecular weight of 506.71 g/mol, XLogP of 2.10, 25 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]pentanoic acid is sourced from PubChem (CID 101380663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).