N-[1-amino-3-(4-hydroxyphenyl)propan-2-yl]-6-(diaminomethylideneamino)-3-hydrazinylhexanamide

C16H29N7O2 — CID 123453956

IUPACN-[1-amino-3-(4-hydroxyphenyl)propan-2-yl]-6-(diaminomethylideneamino)-3-hydrazinylhexanamide
SMILESNCC(Cc1ccc(O)cc1)NC(=O)CC(CCCN=C(N)N)NN
InChIInChI=1S/C16H29N7O2/c17-10-13(8-11-3-5-14(24)6-4-11)22-15(25)9-12(23-20)2-1-7-21-16(18)19/h3-6,12-13,23-24H,1-2,7-10,17,20H2,(H,22,25)(H4,18,19,21)
InChIKeyMAPWNNYAXRSOGB-UHFFFAOYSA-N
MW351.46 g/mol
LogP-1.35
Rot. Bonds11

About N-[1-amino-3-(4-hydroxyphenyl)propan-2-yl]-6-(diaminomethylideneamino)-3-hydrazinylhexanamide

N-[1-amino-3-(4-hydroxyphenyl)propan-2-yl]-6-(diaminomethylideneamino)-3-hydrazinylhexanamide (PubChem CID 123453956) has the molecular formula C16H29N7O2 and a molecular weight of 351.46 g/mol. Its IUPAC name is N-[1-amino-3-(4-hydroxyphenyl)propan-2-yl]-6-(diaminomethylideneamino)-3-hydrazinylhexanamide.

Molecular Properties

Compound NameN-[1-amino-3-(4-hydroxyphenyl)propan-2-yl]-6-(diaminomethylideneamino)-3-hydrazinylhexanamide
PubChem CID123453956
Molecular FormulaC16H29N7O2
Molecular Weight351.46 g/mol
Exact Mass351.24
IUPAC NameN-[1-amino-3-(4-hydroxyphenyl)propan-2-yl]-6-(diaminomethylideneamino)-3-hydrazinylhexanamide
SMILESNCC(Cc1ccc(O)cc1)NC(=O)CC(CCCN=C(N)N)NN
InChIInChI=1S/C16H29N7O2/c17-10-13(8-11-3-5-14(24)6-4-11)22-15(25)9-12(23-20)2-1-7-21-16(18)19/h3-6,12-13,23-24H,1-2,7-10,17,20H2,(H,22,25)(H4,18,19,21)
InChIKeyMAPWNNYAXRSOGB-UHFFFAOYSA-N
XLogP-1.35
TPSA177.80 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.46
LogP ≤ 5-1.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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'}

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Related Compounds

(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-(diaminomethylideneamino)-3-(methylamino)heptanamide;(3R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-3-(methylamino)hexanamide;(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-3-(methylamino)pentanamide
CID 160631277
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 18485500
2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[1-(ethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide
CID 129232247
2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017549
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentyl]amino]-3-(4-hydroxyphenyl)propanamide
CID 134462647
[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 87736291
(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;methane
CID 132967929
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18485455
2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18486374
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19950550
3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18218669
methyl (2R)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 21120435

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)propan-2-yl]-6-(diaminomethylideneamino)-3-hydrazinylhexanamide?
The IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)propan-2-yl]-6-(diaminomethylideneamino)-3-hydrazinylhexanamide (CID 123453956) is N-[1-amino-3-(4-hydroxyphenyl)propan-2-yl]-6-(diaminomethylideneamino)-3-hydrazinylhexanamide.
What is the SMILES notation for N-[1-amino-3-(4-hydroxyphenyl)propan-2-yl]-6-(diaminomethylideneamino)-3-hydrazinylhexanamide?
The canonical SMILES for N-[1-amino-3-(4-hydroxyphenyl)propan-2-yl]-6-(diaminomethylideneamino)-3-hydrazinylhexanamide is NCC(Cc1ccc(O)cc1)NC(=O)CC(CCCN=C(N)N)NN.
What is the InChIKey of N-[1-amino-3-(4-hydroxyphenyl)propan-2-yl]-6-(diaminomethylideneamino)-3-hydrazinylhexanamide?
The InChIKey is MAPWNNYAXRSOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O2/c17-10-13(8-11-3-5-14(24)6-4-11)22-15(25)9-12(23-20)2-1-7-21-16(18)19/h3-6,12-13,23-24H,1-2,7-10,17,20H2,(H,22,25)(H4,18,19,21).
What are the key properties of N-[1-amino-3-(4-hydroxyphenyl)propan-2-yl]-6-(diaminomethylideneamino)-3-hydrazinylhexanamide?
N-[1-amino-3-(4-hydroxyphenyl)propan-2-yl]-6-(diaminomethylideneamino)-3-hydrazinylhexanamide has a molecular weight of 351.46 g/mol, XLogP of -1.35, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(4-hydroxyphenyl)propan-2-yl]-6-(diaminomethylideneamino)-3-hydrazinylhexanamide is sourced from PubChem (CID 123453956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).