6-amino-N-[2-[[(Z,3S)-2-amino-1-[[(2S)-5-hydrazinyl-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]hexanamide

C26H46N8O4 — CID 118184237

IUPAC6-amino-N-[2-[[(Z,3S)-2-amino-1-[[(2S)-5-hydrazinyl-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]hexanamide
SMILESCC(C)[C@H](NC(=O)CNC(=O)CCCCCN)/C(N)=C/N[C@@H](CCCNN)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C26H46N8O4/c1-18(2)25(34-24(37)16-31-23(36)8-4-3-5-13-27)21(28)15-30-22(7-6-14-32-29)26(38)33-20-11-9-19(17-35)10-12-20/h9-12,15,18,22,25,30,32,35H,3-8,13-14,16-17,27-29H2,1-2H3,(H,31,36)(H,33,38)(H,34,37)/b21-15-/t22-,25-/m0/s1
InChIKeyKWPZYRSPIXZABZ-XLVZWDLUSA-N
MW534.71 g/mol
LogP-0.10
Rot. Bonds19

About 6-amino-N-[2-[[(Z,3S)-2-amino-1-[[(2S)-5-hydrazinyl-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]hexanamide

6-amino-N-[2-[[(Z,3S)-2-amino-1-[[(2S)-5-hydrazinyl-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]hexanamide (PubChem CID 118184237) has the molecular formula C26H46N8O4 and a molecular weight of 534.71 g/mol. Its IUPAC name is 6-amino-N-[2-[[(Z,3S)-2-amino-1-[[(2S)-5-hydrazinyl-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

Compound Name6-amino-N-[2-[[(Z,3S)-2-amino-1-[[(2S)-5-hydrazinyl-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]hexanamide
PubChem CID118184237
Molecular FormulaC26H46N8O4
Molecular Weight534.71 g/mol
Exact Mass534.36
IUPAC Name6-amino-N-[2-[[(Z,3S)-2-amino-1-[[(2S)-5-hydrazinyl-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]hexanamide
SMILESCC(C)[C@H](NC(=O)CNC(=O)CCCCCN)/C(N)=C/N[C@@H](CCCNN)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C26H46N8O4/c1-18(2)25(34-24(37)16-31-23(36)8-4-3-5-13-27)21(28)15-30-22(7-6-14-32-29)26(38)33-20-11-9-19(17-35)10-12-20/h9-12,15,18,22,25,30,32,35H,3-8,13-14,16-17,27-29H2,1-2H3,(H,31,36)(H,33,38)(H,34,37)/b21-15-/t22-,25-/m0/s1
InChIKeyKWPZYRSPIXZABZ-XLVZWDLUSA-N
XLogP-0.10
TPSA209.65 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 5-0.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-amino-N-[2-[[(Z,3S)-2-amino-1-[[(2S)-5-hydrazinyl-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]hexanamide with MolForge

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Related Compounds

N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide
CID 168954345
(2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 142463880
[(2S)-6-amino-1-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxohexan-2-yl]carbamic acid
CID 174212504
(2S)-2-[[(2S)-2-(5-azidopentanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 167506258
N-[2-[[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide
CID 155704657
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide
CID 167299308
5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide
CID 167224116
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
ethyl 7-[[(2S)-1-[[(2S)-1-[4-(bromomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate
CID 135339909
2-[(2-formamido-3-methylbutanoyl)amino]-5-hydrazinyl-N-(4-methylphenyl)pentanamide
CID 178178374
[4-[[2-[[2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123403414
(2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 163393126

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[2-[[(Z,3S)-2-amino-1-[[(2S)-5-hydrazinyl-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]hexanamide?
The IUPAC name of 6-amino-N-[2-[[(Z,3S)-2-amino-1-[[(2S)-5-hydrazinyl-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]hexanamide (CID 118184237) is 6-amino-N-[2-[[(Z,3S)-2-amino-1-[[(2S)-5-hydrazinyl-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]hexanamide.
What is the SMILES notation for 6-amino-N-[2-[[(Z,3S)-2-amino-1-[[(2S)-5-hydrazinyl-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]hexanamide?
The canonical SMILES for 6-amino-N-[2-[[(Z,3S)-2-amino-1-[[(2S)-5-hydrazinyl-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]hexanamide is CC(C)[C@H](NC(=O)CNC(=O)CCCCCN)/C(N)=C/N[C@@H](CCCNN)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of 6-amino-N-[2-[[(Z,3S)-2-amino-1-[[(2S)-5-hydrazinyl-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]hexanamide?
The InChIKey is KWPZYRSPIXZABZ-XLVZWDLUSA-N. The full InChI is InChI=1S/C26H46N8O4/c1-18(2)25(34-24(37)16-31-23(36)8-4-3-5-13-27)21(28)15-30-22(7-6-14-32-29)26(38)33-20-11-9-19(17-35)10-12-20/h9-12,15,18,22,25,30,32,35H,3-8,13-14,16-17,27-29H2,1-2H3,(H,31,36)(H,33,38)(H,34,37)/b21-15-/t22-,25-/m0/s1.
What are the key properties of 6-amino-N-[2-[[(Z,3S)-2-amino-1-[[(2S)-5-hydrazinyl-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]hexanamide?
6-amino-N-[2-[[(Z,3S)-2-amino-1-[[(2S)-5-hydrazinyl-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]hexanamide has a molecular weight of 534.71 g/mol, XLogP of -0.10, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[2-[[(Z,3S)-2-amino-1-[[(2S)-5-hydrazinyl-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 118184237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).