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

C41H75N5O15S — CID 157082286

IUPAC2-[[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
SMILESNC(N)=NCCCC(NC(=O)CCC(=O)COCCOCCOCCOCCOCCOCCOCCCCCCCCCCCS)C(=O)CCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C41H75N5O15S/c42-41(43)44-16-10-11-34(36(48)13-15-38(50)46-35(40(53)54)31-39(51)52)45-37(49)14-12-33(47)32-61-29-28-60-27-26-59-25-24-58-23-22-57-21-20-56-19-18-55-17-8-6-4-2-1-3-5-7-9-30-62/h34-35,62H,1-32H2,(H,45,49)(H,46,50)(H,51,52)(H,53,54)(H4,42,43,44)
InChIKeyXLAATXOILRZWCQ-UHFFFAOYSA-N
MW910.14 g/mol
LogP1.82
Rot. Bonds47

About 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

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 (PubChem CID 157082286) has the molecular formula C41H75N5O15S and a molecular weight of 910.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID157082286
Molecular FormulaC41H75N5O15S
Molecular Weight910.14 g/mol
Exact Mass909.50
IUPAC Name2-[[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
SMILESNC(N)=NCCCC(NC(=O)CCC(=O)COCCOCCOCCOCCOCCOCCOCCCCCCCCCCCS)C(=O)CCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C41H75N5O15S/c42-41(43)44-16-10-11-34(36(48)13-15-38(50)46-35(40(53)54)31-39(51)52)45-37(49)14-12-33(47)32-61-29-28-60-27-26-59-25-24-58-23-22-57-21-20-56-19-18-55-17-8-6-4-2-1-3-5-7-9-30-62/h34-35,62H,1-32H2,(H,45,49)(H,46,50)(H,51,52)(H,53,54)(H4,42,43,44)
InChIKeyXLAATXOILRZWCQ-UHFFFAOYSA-N
XLogP1.82
TPSA295.95 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds47
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.14
LogP ≤ 51.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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'}

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]pentanoic acid
CID 101380663
(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-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid
CID 10407104
(2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentanoyl]amino]acetyl]amino]butanedioic acid
CID 53474453
8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
CID 118550139
2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
CID 90824975
2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18219766
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18486757
5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid
CID 123566302
3-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
CID 18485205
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18255824

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(N)=NCCCC(NC(=O)CCC(=O)COCCOCCOCCOCCOCCOCCOCCCCCCCCCCCS)C(=O)CCC(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is XLAATXOILRZWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H75N5O15S/c42-41(43)44-16-10-11-34(36(48)13-15-38(50)46-35(40(53)54)31-39(51)52)45-37(49)14-12-33(47)32-61-29-28-60-27-26-59-25-24-58-23-22-57-21-20-56-19-18-55-17-8-6-4-2-1-3-5-7-9-30-62/h34-35,62H,1-32H2,(H,45,49)(H,46,50)(H,51,52)(H,53,54)(H4,42,43,44).
What are the key properties of 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?
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 has a molecular weight of 910.14 g/mol, XLogP of 1.82, 47 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157082286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).