1-[5-amino-6-(2-aminoethylcarbamoylamino)hexyl]-3-[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]urea

C17H39N11O3 — CID 87921200

IUPAC1-[5-amino-6-(2-aminoethylcarbamoylamino)hexyl]-3-[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]urea
SMILESNCCNC(=O)NCC(N)CCCCNC(=O)NCC(CCCN=C(N)N)NC(N)=O
InChIInChI=1S/C17H39N11O3/c18-6-9-25-17(31)26-10-12(19)4-1-2-7-24-16(30)27-11-13(28-15(22)29)5-3-8-23-14(20)21/h12-13H,1-11,18-19H2,(H4,20,21,23)(H3,22,28,29)(H2,24,27,30)(H2,25,26,31)
InChIKeyGMVJFTHYQYUCKX-UHFFFAOYSA-N
MW445.57 g/mol
LogP-2.87
Rot. Bonds16

About 1-[5-amino-6-(2-aminoethylcarbamoylamino)hexyl]-3-[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]urea

1-[5-amino-6-(2-aminoethylcarbamoylamino)hexyl]-3-[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]urea (PubChem CID 87921200) has the molecular formula C17H39N11O3 and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-[5-amino-6-(2-aminoethylcarbamoylamino)hexyl]-3-[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]urea.

Molecular Properties

Compound Name1-[5-amino-6-(2-aminoethylcarbamoylamino)hexyl]-3-[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]urea
PubChem CID87921200
Molecular FormulaC17H39N11O3
Molecular Weight445.57 g/mol
Exact Mass445.32
IUPAC Name1-[5-amino-6-(2-aminoethylcarbamoylamino)hexyl]-3-[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]urea
SMILESNCCNC(=O)NCC(N)CCCCNC(=O)NCC(CCCN=C(N)N)NC(N)=O
InChIInChI=1S/C17H39N11O3/c18-6-9-25-17(31)26-10-12(19)4-1-2-7-24-16(30)27-11-13(28-15(22)29)5-3-8-23-14(20)21/h12-13H,1-11,18-19H2,(H4,20,21,23)(H3,22,28,29)(H2,24,27,30)(H2,25,26,31)
InChIKeyGMVJFTHYQYUCKX-UHFFFAOYSA-N
XLogP-2.87
TPSA253.82 Ų
H-Bond Donors10
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 5-2.87
H-Bond Donors ≤ 510
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

1-[1-amino-5-(diaminomethylideneamino)pentan-2-yl]-3-[2-[[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]carbamoylamino]ethyl]urea
CID 142056383
(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 155518037
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide
CID 53329971
(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide
CID 10881162
5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride
CID 135364199
(2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride
CID 135364136
1-[(2S)-1-(carbamoylamino)propan-2-yl]-3-[5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(methylamino)pentyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea
CID 89084859
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diaminopentanoic acid
CID 122669620
N-(3-aminopropyl)-5-(diaminomethylideneamino)-2-iodopentanamide
CID 146429799
(2S)-2-[5-[[(2S)-6-amino-2-[5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]pentanoylamino]hexanoyl]amino]pentanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 16748482
[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate
CID 513292
2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine
CID 173317858

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-6-(2-aminoethylcarbamoylamino)hexyl]-3-[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]urea?
The IUPAC name of 1-[5-amino-6-(2-aminoethylcarbamoylamino)hexyl]-3-[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]urea (CID 87921200) is 1-[5-amino-6-(2-aminoethylcarbamoylamino)hexyl]-3-[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]urea.
What is the SMILES notation for 1-[5-amino-6-(2-aminoethylcarbamoylamino)hexyl]-3-[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]urea?
The canonical SMILES for 1-[5-amino-6-(2-aminoethylcarbamoylamino)hexyl]-3-[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]urea is NCCNC(=O)NCC(N)CCCCNC(=O)NCC(CCCN=C(N)N)NC(N)=O.
What is the InChIKey of 1-[5-amino-6-(2-aminoethylcarbamoylamino)hexyl]-3-[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]urea?
The InChIKey is GMVJFTHYQYUCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H39N11O3/c18-6-9-25-17(31)26-10-12(19)4-1-2-7-24-16(30)27-11-13(28-15(22)29)5-3-8-23-14(20)21/h12-13H,1-11,18-19H2,(H4,20,21,23)(H3,22,28,29)(H2,24,27,30)(H2,25,26,31).
What are the key properties of 1-[5-amino-6-(2-aminoethylcarbamoylamino)hexyl]-3-[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]urea?
1-[5-amino-6-(2-aminoethylcarbamoylamino)hexyl]-3-[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]urea has a molecular weight of 445.57 g/mol, XLogP of -2.87, 16 rotatable bonds, 10 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-6-(2-aminoethylcarbamoylamino)hexyl]-3-[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]urea is sourced from PubChem (CID 87921200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).