2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid

C14H24N6O7 — CID 90824975

IUPAC2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
SMILESCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C14H24N6O7/c1-7(21)19-8(3-2-4-17-14(15)16)12(25)18-6-10(22)20-9(13(26)27)5-11(23)24/h8-9H,2-6H2,1H3,(H,18,25)(H,19,21)(H,20,22)(H,23,24)(H,26,27)(H4,15,16,17)
InChIKeyCZQRMCSKNKGDCP-UHFFFAOYSA-N
MW388.38 g/mol
LogP-3.30
Rot. Bonds12

About 2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid

2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 90824975) has the molecular formula C14H24N6O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
PubChem CID90824975
Molecular FormulaC14H24N6O7
Molecular Weight388.38 g/mol
Exact Mass388.17
IUPAC Name2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
SMILESCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C14H24N6O7/c1-7(21)19-8(3-2-4-17-14(15)16)12(25)18-6-10(22)20-9(13(26)27)5-11(23)24/h8-9H,2-6H2,1H3,(H,18,25)(H,19,21)(H,20,22)(H,23,24)(H,26,27)(H4,15,16,17)
InChIKeyCZQRMCSKNKGDCP-UHFFFAOYSA-N
XLogP-3.30
TPSA226.30 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.38
LogP ≤ 5-3.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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

(2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentanoyl]amino]acetyl]amino]butanedioic acid
CID 53474453
2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide
CID 134188384
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
CID 18501145
(3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid
CID 10459122
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]butanedioic acid
CID 175757732
(3S)-4-amino-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 102211811
2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18219496
3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 3611371
2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxopentanoic acid
CID 178159241
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18255824
3-amino-4-[[2-[[1-[[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 22015277
(2S)-2-acetamido-N-[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
CID 101486041

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid (CID 90824975) is 2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid is CC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid?
The InChIKey is CZQRMCSKNKGDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O7/c1-7(21)19-8(3-2-4-17-14(15)16)12(25)18-6-10(22)20-9(13(26)27)5-11(23)24/h8-9H,2-6H2,1H3,(H,18,25)(H,19,21)(H,20,22)(H,23,24)(H,26,27)(H4,15,16,17).
What are the key properties of 2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid?
2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 388.38 g/mol, XLogP of -3.30, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 90824975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).