(Z)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(tetracosanoylamino)ethyl]but-2-enediamide

C74H144N16O7 — CID 56851247

IUPAC(Z)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(tetracosanoylamino)ethyl]but-2-enediamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCCCCCCCCCCCCCCCCC)C(=O)/C=C\C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C74H144N16O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-51-65(91)82-58-60-90(61-59-83-66(92)52-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)68(94)54-53-67(93)87-63(49-46-56-85-73(78)79)70(96)89-64(50-47-57-86-74(80)81)71(97)88-62(69(75)95)48-45-55-84-72(76)77/h53-54,62-64H,3-52,55-61H2,1-2H3,(H2,75,95)(H,82,91)(H,83,92)(H,87,93)(H,88,97)(H,89,96)(H4,76,77,84)(H4,78,79,85)(H4,80,81,86)/b54-53-/t62-,63-,64-/m0/s1
InChIKeyWQFZYUHIXIKWQJ-QWNQRIRYSA-N
MW1370.07 g/mol
LogP10.91
Rot. Bonds70

About (Z)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(tetracosanoylamino)ethyl]but-2-enediamide

(Z)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(tetracosanoylamino)ethyl]but-2-enediamide (PubChem CID 56851247) has the molecular formula C74H144N16O7 and a molecular weight of 1370.07 g/mol. Its IUPAC name is (Z)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(tetracosanoylamino)ethyl]but-2-enediamide.

Molecular Properties

Compound Name(Z)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(tetracosanoylamino)ethyl]but-2-enediamide
PubChem CID56851247
Molecular FormulaC74H144N16O7
Molecular Weight1370.07 g/mol
Exact Mass1369.14
IUPAC Name(Z)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(tetracosanoylamino)ethyl]but-2-enediamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCCCCCCCCCCCCCCCCC)C(=O)/C=C\C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C74H144N16O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-51-65(91)82-58-60-90(61-59-83-66(92)52-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)68(94)54-53-67(93)87-63(49-46-56-85-73(78)79)70(96)89-64(50-47-57-86-74(80)81)71(97)88-62(69(75)95)48-45-55-84-72(76)77/h53-54,62-64H,3-52,55-61H2,1-2H3,(H2,75,95)(H,82,91)(H,83,92)(H,87,93)(H,88,97)(H,89,96)(H4,76,77,84)(H4,78,79,85)(H4,80,81,86)/b54-53-/t62-,63-,64-/m0/s1
InChIKeyWQFZYUHIXIKWQJ-QWNQRIRYSA-N
XLogP10.91
TPSA402.10 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds70
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001370.07
LogP ≤ 510.91
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(tetracosanoylamino)ethyl]but-2-enediamide with MolForge

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Related Compounds

N-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutyl]hexadecanamide
CID 11239812
N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]hexadecanamide
CID 11239873
(Z)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]but-2-enediamide;2,2,2-trifluoroacetic acid
CID 56850205
N-[2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]tetradecanamide
CID 11467492
N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]icosanamide
CID 25198273
N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]tetradecanamide
CID 11316991
N-[6-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]tetradecanamide
CID 11283359
N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[6-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide
CID 59050906
N-[6-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]icosanamide;bis(2,2,2-trifluoroacetic acid)
CID 25198123
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-(icosanoylamino)propyl]butanediamide
CID 56851527
N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide
CID 143986854

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(tetracosanoylamino)ethyl]but-2-enediamide?
The IUPAC name of (Z)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(tetracosanoylamino)ethyl]but-2-enediamide (CID 56851247) is (Z)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(tetracosanoylamino)ethyl]but-2-enediamide.
What is the SMILES notation for (Z)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(tetracosanoylamino)ethyl]but-2-enediamide?
The canonical SMILES for (Z)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(tetracosanoylamino)ethyl]but-2-enediamide is CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCCCCCCCCCCCCCCCCC)C(=O)/C=C\C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.
What is the InChIKey of (Z)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(tetracosanoylamino)ethyl]but-2-enediamide?
The InChIKey is WQFZYUHIXIKWQJ-QWNQRIRYSA-N. The full InChI is InChI=1S/C74H144N16O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-51-65(91)82-58-60-90(61-59-83-66(92)52-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)68(94)54-53-67(93)87-63(49-46-56-85-73(78)79)70(96)89-64(50-47-57-86-74(80)81)71(97)88-62(69(75)95)48-45-55-84-72(76)77/h53-54,62-64H,3-52,55-61H2,1-2H3,(H2,75,95)(H,82,91)(H,83,92)(H,87,93)(H,88,97)(H,89,96)(H4,76,77,84)(H4,78,79,85)(H4,80,81,86)/b54-53-/t62-,63-,64-/m0/s1.
What are the key properties of (Z)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(tetracosanoylamino)ethyl]but-2-enediamide?
(Z)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(tetracosanoylamino)ethyl]but-2-enediamide has a molecular weight of 1370.07 g/mol, XLogP of 10.91, 70 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(tetracosanoylamino)ethyl]but-2-enediamide is sourced from PubChem (CID 56851247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).