1-[5-amino-2-[[1-[2-[[1-[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid

C34H56N12O11 — CID 19372601

IUPAC1-[5-amino-2-[[1-[2-[[1-[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)CCC(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(N)CO)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C34H56N12O11/c35-18(17-47)27(50)41-20(9-11-25(36)48)31(54)45-15-3-6-22(45)28(51)42-19(5-1-13-40-34(38)39)30(53)44-14-2-7-23(44)29(52)43-21(10-12-26(37)49)32(55)46-16-4-8-24(46)33(56)57/h18-24,47H,1-17,35H2,(H2,36,48)(H2,37,49)(H,41,50)(H,42,51)(H,43,52)(H,56,57)(H4,38,39,40)
InChIKeyGZCPGAPJOFLNSR-UHFFFAOYSA-N
MW808.89 g/mol
LogP-5.60
Rot. Bonds21

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

1-[5-amino-2-[[1-[2-[[1-[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19372601) has the molecular formula C34H56N12O11 and a molecular weight of 808.89 g/mol. Its IUPAC name is 1-[5-amino-2-[[1-[2-[[1-[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-amino-2-[[1-[2-[[1-[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID19372601
Molecular FormulaC34H56N12O11
Molecular Weight808.89 g/mol
Exact Mass808.42
IUPAC Name1-[5-amino-2-[[1-[2-[[1-[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)CCC(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(N)CO)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C34H56N12O11/c35-18(17-47)27(50)41-20(9-11-25(36)48)31(54)45-15-3-6-22(45)28(51)42-19(5-1-13-40-34(38)39)30(53)44-14-2-7-23(44)29(52)43-21(10-12-26(37)49)32(55)46-16-4-8-24(46)33(56)57/h18-24,47H,1-17,35H2,(H2,36,48)(H2,37,49)(H,41,50)(H,42,51)(H,43,52)(H,56,57)(H4,38,39,40)
InChIKeyGZCPGAPJOFLNSR-UHFFFAOYSA-N
XLogP-5.60
TPSA382.36 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.89
LogP ≤ 5-5.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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 1-[5-amino-2-[[1-[2-[[1-[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 22701003
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-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18255018
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 15980658
(2S)-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]pentanediamide
CID 168678200
1-[5-(diaminomethylideneamino)-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 22700603
(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10649420
2-[[1-[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 18243189
1-[5-amino-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18302846
1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 18743534
2-[[1-[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18235248
5-amino-2-[[1-[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18233261

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-[[1-[2-[[1-[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[5-amino-2-[[1-[2-[[1-[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (CID 19372601) is 1-[5-amino-2-[[1-[2-[[1-[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-amino-2-[[1-[2-[[1-[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[5-amino-2-[[1-[2-[[1-[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is NC(=O)CCC(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(N)CO)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[5-amino-2-[[1-[2-[[1-[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GZCPGAPJOFLNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N12O11/c35-18(17-47)27(50)41-20(9-11-25(36)48)31(54)45-15-3-6-22(45)28(51)42-19(5-1-13-40-34(38)39)30(53)44-14-2-7-23(44)29(52)43-21(10-12-26(37)49)32(55)46-16-4-8-24(46)33(56)57/h18-24,47H,1-17,35H2,(H2,36,48)(H2,37,49)(H,41,50)(H,42,51)(H,43,52)(H,56,57)(H4,38,39,40).
What are the key properties of 1-[5-amino-2-[[1-[2-[[1-[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
1-[5-amino-2-[[1-[2-[[1-[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 808.89 g/mol, XLogP of -5.60, 21 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-[[1-[2-[[1-[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19372601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).