1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

C26H42N10O5 — CID 18245712

IUPAC1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(N)=NCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C26H42N10O5/c27-17(9-4-12-32-25(28)29)21(37)35-19(15-16-7-2-1-3-8-16)22(38)34-18(10-5-13-33-26(30)31)23(39)36-14-6-11-20(36)24(40)41/h1-3,7-8,17-20H,4-6,9-15,27H2,(H,34,38)(H,35,37)(H,40,41)(H4,28,29,32)(H4,30,31,33)
InChIKeyVDHGFLXSTWYTOU-UHFFFAOYSA-N
MW574.69 g/mol
LogP-2.29
Rot. Bonds16

About 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18245712) has the molecular formula C26H42N10O5 and a molecular weight of 574.69 g/mol. Its IUPAC name is 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18245712
Molecular FormulaC26H42N10O5
Molecular Weight574.69 g/mol
Exact Mass574.33
IUPAC Name1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(N)=NCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C26H42N10O5/c27-17(9-4-12-32-25(28)29)21(37)35-19(15-16-7-2-1-3-8-16)22(38)34-18(10-5-13-33-26(30)31)23(39)36-14-6-11-20(36)24(40)41/h1-3,7-8,17-20H,4-6,9-15,27H2,(H,34,38)(H,35,37)(H,40,41)(H4,28,29,32)(H4,30,31,33)
InChIKeyVDHGFLXSTWYTOU-UHFFFAOYSA-N
XLogP-2.29
TPSA270.63 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 5-2.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18245950
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 22651319
1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 18309476
(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10305021
1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18485411
1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18246344
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22651299
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 22650383
1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18302943
1-[5-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18243040
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18242621
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 11989389

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (CID 18245712) is 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid is NC(N)=NCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VDHGFLXSTWYTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N10O5/c27-17(9-4-12-32-25(28)29)21(37)35-19(15-16-7-2-1-3-8-16)22(38)34-18(10-5-13-33-26(30)31)23(39)36-14-6-11-20(36)24(40)41/h1-3,7-8,17-20H,4-6,9-15,27H2,(H,34,38)(H,35,37)(H,40,41)(H4,28,29,32)(H4,30,31,33).
What are the key properties of 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 574.69 g/mol, XLogP of -2.29, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18245712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).