(2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-[[2-[2-(methylamino)ethoxy]acetyl]amino]hexanamide

C38H63N13O7 — CID 155077233

IUPAC(2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-[[2-[2-(methylamino)ethoxy]acetyl]amino]hexanamide
SMILESCNCCOCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC)C(C)C
InChIInChI=1S/C38H63N13O7/c1-24(2)32(37(57)50-30(20-26-21-44-23-46-26)36(56)49-29(33(53)43-4)19-25-11-6-5-7-12-25)51-35(55)28(14-10-16-45-38(40)41)48-34(54)27(13-8-9-15-39)47-31(52)22-58-18-17-42-3/h5-7,11-12,21,23-24,27-30,32,42H,8-10,13-20,22,39H2,1-4H3,(H,43,53)(H,44,46)(H,47,52)(H,48,54)(H,49,56)(H,50,57)(H,51,55)(H4,40,41,45)/t27-,28-,29-,30-,32?/m0/s1
InChIKeyLVCLMOVZFRRGEY-VGWODCCRSA-N
MW814.01 g/mol
LogP-2.56
Rot. Bonds28

About (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-[[2-[2-(methylamino)ethoxy]acetyl]amino]hexanamide

(2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-[[2-[2-(methylamino)ethoxy]acetyl]amino]hexanamide (PubChem CID 155077233) has the molecular formula C38H63N13O7 and a molecular weight of 814.01 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-[[2-[2-(methylamino)ethoxy]acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-[[2-[2-(methylamino)ethoxy]acetyl]amino]hexanamide
PubChem CID155077233
Molecular FormulaC38H63N13O7
Molecular Weight814.01 g/mol
Exact Mass813.50
IUPAC Name(2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-[[2-[2-(methylamino)ethoxy]acetyl]amino]hexanamide
SMILESCNCCOCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC)C(C)C
InChIInChI=1S/C38H63N13O7/c1-24(2)32(37(57)50-30(20-26-21-44-23-46-26)36(56)49-29(33(53)43-4)19-25-11-6-5-7-12-25)51-35(55)28(14-10-16-45-38(40)41)48-34(54)27(13-8-9-15-39)47-31(52)22-58-18-17-42-3/h5-7,11-12,21,23-24,27-30,32,42H,8-10,13-20,22,39H2,1-4H3,(H,43,53)(H,44,46)(H,47,52)(H,48,54)(H,49,56)(H,50,57)(H,51,55)(H4,40,41,45)/t27-,28-,29-,30-,32?/m0/s1
InChIKeyLVCLMOVZFRRGEY-VGWODCCRSA-N
XLogP-2.56
TPSA314.96 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.01
LogP ≤ 5-2.56
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

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'}

Analyze (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-[[2-[2-(methylamino)ethoxy]acetyl]amino]hexanamide with MolForge

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Related Compounds

3-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 22146153
2-[[2-[[(2S)-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 67919496
(4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 88573009
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 10235760
(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide
CID 142577071
6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 18243963
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18493308
(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 10285025
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 155558048
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 10170583
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 25058149
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 10534441

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-[[2-[2-(methylamino)ethoxy]acetyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-[[2-[2-(methylamino)ethoxy]acetyl]amino]hexanamide (CID 155077233) is (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-[[2-[2-(methylamino)ethoxy]acetyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-[[2-[2-(methylamino)ethoxy]acetyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-[[2-[2-(methylamino)ethoxy]acetyl]amino]hexanamide is CNCCOCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC)C(C)C.
What is the InChIKey of (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-[[2-[2-(methylamino)ethoxy]acetyl]amino]hexanamide?
The InChIKey is LVCLMOVZFRRGEY-VGWODCCRSA-N. The full InChI is InChI=1S/C38H63N13O7/c1-24(2)32(37(57)50-30(20-26-21-44-23-46-26)36(56)49-29(33(53)43-4)19-25-11-6-5-7-12-25)51-35(55)28(14-10-16-45-38(40)41)48-34(54)27(13-8-9-15-39)47-31(52)22-58-18-17-42-3/h5-7,11-12,21,23-24,27-30,32,42H,8-10,13-20,22,39H2,1-4H3,(H,43,53)(H,44,46)(H,47,52)(H,48,54)(H,49,56)(H,50,57)(H,51,55)(H4,40,41,45)/t27-,28-,29-,30-,32?/m0/s1.
What are the key properties of (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-[[2-[2-(methylamino)ethoxy]acetyl]amino]hexanamide?
(2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-[[2-[2-(methylamino)ethoxy]acetyl]amino]hexanamide has a molecular weight of 814.01 g/mol, XLogP of -2.56, 28 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-[[2-[2-(methylamino)ethoxy]acetyl]amino]hexanamide is sourced from PubChem (CID 155077233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).