5-[[amino-[6-(dihydroxyamino)oxyhexoxycarbonylamino]methylidene]amino]-2-[5-(dihydroxyamino)oxypentoxycarbonylamino]pentanoic acid

C19H38N6O12 — CID 89081200

IUPAC5-[[amino-[6-(dihydroxyamino)oxyhexoxycarbonylamino]methylidene]amino]-2-[5-(dihydroxyamino)oxypentoxycarbonylamino]pentanoic acid
SMILESN/C(=N\CCCC(NC(=O)OCCCCCON(O)O)C(=O)O)NC(=O)OCCCCCCON(O)O
InChIInChI=1S/C19H38N6O12/c20-17(23-19(29)35-11-4-1-2-6-13-36-24(30)31)21-10-8-9-15(16(26)27)22-18(28)34-12-5-3-7-14-37-25(32)33/h15,30-33H,1-14H2,(H,22,28)(H,26,27)(H3,20,21,23,29)
InChIKeyKZEDIOSEFANDHP-UHFFFAOYSA-N
MW542.54 g/mol
LogP0.74
Rot. Bonds21

About 5-[[amino-[6-(dihydroxyamino)oxyhexoxycarbonylamino]methylidene]amino]-2-[5-(dihydroxyamino)oxypentoxycarbonylamino]pentanoic acid

5-[[amino-[6-(dihydroxyamino)oxyhexoxycarbonylamino]methylidene]amino]-2-[5-(dihydroxyamino)oxypentoxycarbonylamino]pentanoic acid (PubChem CID 89081200) has the molecular formula C19H38N6O12 and a molecular weight of 542.54 g/mol. Its IUPAC name is 5-[[amino-[6-(dihydroxyamino)oxyhexoxycarbonylamino]methylidene]amino]-2-[5-(dihydroxyamino)oxypentoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name5-[[amino-[6-(dihydroxyamino)oxyhexoxycarbonylamino]methylidene]amino]-2-[5-(dihydroxyamino)oxypentoxycarbonylamino]pentanoic acid
PubChem CID89081200
Molecular FormulaC19H38N6O12
Molecular Weight542.54 g/mol
Exact Mass542.25
IUPAC Name5-[[amino-[6-(dihydroxyamino)oxyhexoxycarbonylamino]methylidene]amino]-2-[5-(dihydroxyamino)oxypentoxycarbonylamino]pentanoic acid
SMILESN/C(=N\CCCC(NC(=O)OCCCCCON(O)O)C(=O)O)NC(=O)OCCCCCCON(O)O
InChIInChI=1S/C19H38N6O12/c20-17(23-19(29)35-11-4-1-2-6-13-36-24(30)31)21-10-8-9-15(16(26)27)22-18(28)34-12-5-3-7-14-37-25(32)33/h15,30-33H,1-14H2,(H,22,28)(H,26,27)(H3,20,21,23,29)
InChIKeyKZEDIOSEFANDHP-UHFFFAOYSA-N
XLogP0.74
TPSA258.20 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.54
LogP ≤ 50.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[[amino-[6-(dihydroxyamino)oxyhexoxycarbonylamino]methylidene]amino]-2-[5-(dihydroxyamino)oxypentoxycarbonylamino]pentanoic acid with MolForge

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Related Compounds

5-[[amino-[4-(dihydroxyamino)oxybutoxycarbonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 89081213
6-amino-2-[3-(dihydroxyamino)oxypropoxycarbonylamino]hexanoic acid
CID 89081480
(2S)-5-(diaminomethylideneamino)-2-(2-ethoxyethoxycarbonylamino)pentanoic acid
CID 54043745
6-amino-2-[6-(dihydroxyamino)oxyhexanoylamino]hexanoic acid
CID 89081486
[[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-hydroxy-oxoazanium
CID 86222746
2-(butoxycarbonylamino)octanoic acid
CID 87548518
hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
CID 135365577
hexadecyl N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
CID 135363996
(2S)-5-(diaminomethylideneamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 10620869
[[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-oxidoazanium
CID 122174077
(2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 10694424
4-(dihydroxyamino)oxybutyl 2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylamino]-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylsulfanyl]propanoate
CID 89081425

Frequently Asked Questions

What is the IUPAC name of 5-[[amino-[6-(dihydroxyamino)oxyhexoxycarbonylamino]methylidene]amino]-2-[5-(dihydroxyamino)oxypentoxycarbonylamino]pentanoic acid?
The IUPAC name of 5-[[amino-[6-(dihydroxyamino)oxyhexoxycarbonylamino]methylidene]amino]-2-[5-(dihydroxyamino)oxypentoxycarbonylamino]pentanoic acid (CID 89081200) is 5-[[amino-[6-(dihydroxyamino)oxyhexoxycarbonylamino]methylidene]amino]-2-[5-(dihydroxyamino)oxypentoxycarbonylamino]pentanoic acid.
What is the SMILES notation for 5-[[amino-[6-(dihydroxyamino)oxyhexoxycarbonylamino]methylidene]amino]-2-[5-(dihydroxyamino)oxypentoxycarbonylamino]pentanoic acid?
The canonical SMILES for 5-[[amino-[6-(dihydroxyamino)oxyhexoxycarbonylamino]methylidene]amino]-2-[5-(dihydroxyamino)oxypentoxycarbonylamino]pentanoic acid is N/C(=N\CCCC(NC(=O)OCCCCCON(O)O)C(=O)O)NC(=O)OCCCCCCON(O)O.
What is the InChIKey of 5-[[amino-[6-(dihydroxyamino)oxyhexoxycarbonylamino]methylidene]amino]-2-[5-(dihydroxyamino)oxypentoxycarbonylamino]pentanoic acid?
The InChIKey is KZEDIOSEFANDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N6O12/c20-17(23-19(29)35-11-4-1-2-6-13-36-24(30)31)21-10-8-9-15(16(26)27)22-18(28)34-12-5-3-7-14-37-25(32)33/h15,30-33H,1-14H2,(H,22,28)(H,26,27)(H3,20,21,23,29).
What are the key properties of 5-[[amino-[6-(dihydroxyamino)oxyhexoxycarbonylamino]methylidene]amino]-2-[5-(dihydroxyamino)oxypentoxycarbonylamino]pentanoic acid?
5-[[amino-[6-(dihydroxyamino)oxyhexoxycarbonylamino]methylidene]amino]-2-[5-(dihydroxyamino)oxypentoxycarbonylamino]pentanoic acid has a molecular weight of 542.54 g/mol, XLogP of 0.74, 21 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino-[6-(dihydroxyamino)oxyhexoxycarbonylamino]methylidene]amino]-2-[5-(dihydroxyamino)oxypentoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 89081200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).