6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]hexanamide

C27H44N10O3S — CID 175177884

IUPAC6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]hexanamide
SMILESNCCCCC(NC(=O)C(Cc1cscn1)NCC(CCCN=C(N)N)NC(=O)C(N)Cc1ccccc1)C(N)=O
InChIInChI=1S/C27H44N10O3S/c28-11-5-4-10-22(24(30)38)37-26(40)23(14-20-16-41-17-35-20)34-15-19(9-6-12-33-27(31)32)36-25(39)21(29)13-18-7-2-1-3-8-18/h1-3,7-8,16-17,19,21-23,34H,4-6,9-15,28-29H2,(H2,30,38)(H,36,39)(H,37,40)(H4,31,32,33)
InChIKeyUJORJRRXWKDHFG-UHFFFAOYSA-N
MW588.78 g/mol
LogP-1.15
Rot. Bonds20

About 6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]hexanamide

6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]hexanamide (PubChem CID 175177884) has the molecular formula C27H44N10O3S and a molecular weight of 588.78 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]hexanamide.

Molecular Properties

Compound Name6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]hexanamide
PubChem CID175177884
Molecular FormulaC27H44N10O3S
Molecular Weight588.78 g/mol
Exact Mass588.33
IUPAC Name6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]hexanamide
SMILESNCCCCC(NC(=O)C(Cc1cscn1)NCC(CCCN=C(N)N)NC(=O)C(N)Cc1ccccc1)C(N)=O
InChIInChI=1S/C27H44N10O3S/c28-11-5-4-10-22(24(30)38)37-26(40)23(14-20-16-41-17-35-20)34-15-19(9-6-12-33-27(31)32)36-25(39)21(29)13-18-7-2-1-3-8-18/h1-3,7-8,16-17,19,21-23,34H,4-6,9-15,28-29H2,(H2,30,38)(H,36,39)(H,37,40)(H4,31,32,33)
InChIKeyUJORJRRXWKDHFG-UHFFFAOYSA-N
XLogP-1.15
TPSA242.65 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.78
LogP ≤ 5-1.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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 6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]hexanamide with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]hexanamide
CID 175362871
(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 175737428
4-[(2S)-2-amino-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]benzamide
CID 11388094
(2S)-6-amino-N-[(2S)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanamide
CID 71696169
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 71351186
(2S)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 89117809
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10415062
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 175797991
2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18244924
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18307711
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 175734848
(2R)-2-amino-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 5288104

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]hexanamide?
The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]hexanamide (CID 175177884) is 6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]hexanamide.
What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]hexanamide?
The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]hexanamide is NCCCCC(NC(=O)C(Cc1cscn1)NCC(CCCN=C(N)N)NC(=O)C(N)Cc1ccccc1)C(N)=O.
What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]hexanamide?
The InChIKey is UJORJRRXWKDHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N10O3S/c28-11-5-4-10-22(24(30)38)37-26(40)23(14-20-16-41-17-35-20)34-15-19(9-6-12-33-27(31)32)36-25(39)21(29)13-18-7-2-1-3-8-18/h1-3,7-8,16-17,19,21-23,34H,4-6,9-15,28-29H2,(H2,30,38)(H,36,39)(H,37,40)(H4,31,32,33).
What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]hexanamide?
6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]hexanamide has a molecular weight of 588.78 g/mol, XLogP of -1.15, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]hexanamide is sourced from PubChem (CID 175177884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).