(2S)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]pentanedioic acid

C36H57N13O10S — CID 56598405

IUPAC(2S)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]pentanedioic acid
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C36H57N13O10S/c37-35(38)42-15-5-10-22(29(53)44-18-27(50)45-24(34(58)59)12-13-28(51)52)46-32(56)25(17-20-7-2-1-3-8-20)48-33(57)26(19-60)49-31(55)23(11-6-16-43-36(39)40)47-30(54)21-9-4-14-41-21/h1-3,7-8,21-26,41,60H,4-6,9-19H2,(H,44,53)(H,45,50)(H,46,56)(H,47,54)(H,48,57)(H,49,55)(H,51,52)(H,58,59)(H4,37,38,42)(H4,39,40,43)/t21-,22+,23-,24-,25+,26-/m0/s1
InChIKeyQKSLKTIPOZWUOC-NPSPJNBXSA-N
MW864.00 g/mol
LogP-4.49
Rot. Bonds27

About (2S)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]pentanedioic acid

(2S)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 56598405) has the molecular formula C36H57N13O10S and a molecular weight of 864.00 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]pentanedioic acid
PubChem CID56598405
Molecular FormulaC36H57N13O10S
Molecular Weight864.00 g/mol
Exact Mass863.41
IUPAC Name(2S)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]pentanedioic acid
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C36H57N13O10S/c37-35(38)42-15-5-10-22(29(53)44-18-27(50)45-24(34(58)59)12-13-28(51)52)46-32(56)25(17-20-7-2-1-3-8-20)48-33(57)26(19-60)49-31(55)23(11-6-16-43-36(39)40)47-30(54)21-9-4-14-41-21/h1-3,7-8,21-26,41,60H,4-6,9-19H2,(H,44,53)(H,45,50)(H,46,56)(H,47,54)(H,48,57)(H,49,55)(H,51,52)(H,58,59)(H4,37,38,42)(H4,39,40,43)/t21-,22+,23-,24-,25+,26-/m0/s1
InChIKeyQKSLKTIPOZWUOC-NPSPJNBXSA-N
XLogP-4.49
TPSA390.03 Ų
H-Bond Donors14
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.00
LogP ≤ 5-4.49
H-Bond Donors ≤ 514
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid
CID 175742248
(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 164890157
5-(diaminomethylideneamino)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 162800796
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 46897792
(2S)-6-amino-2-[[2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid
CID 10138602
(4S)-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10118825
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10102216
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 11467959
(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 175930831
(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 11642788
(4S)-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid
CID 10213971
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18223658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]pentanedioic acid (CID 56598405) is (2S)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]pentanedioic acid is NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]pentanedioic acid?
The InChIKey is QKSLKTIPOZWUOC-NPSPJNBXSA-N. The full InChI is InChI=1S/C36H57N13O10S/c37-35(38)42-15-5-10-22(29(53)44-18-27(50)45-24(34(58)59)12-13-28(51)52)46-32(56)25(17-20-7-2-1-3-8-20)48-33(57)26(19-60)49-31(55)23(11-6-16-43-36(39)40)47-30(54)21-9-4-14-41-21/h1-3,7-8,21-26,41,60H,4-6,9-19H2,(H,44,53)(H,45,50)(H,46,56)(H,47,54)(H,48,57)(H,49,55)(H,51,52)(H,58,59)(H4,37,38,42)(H4,39,40,43)/t21-,22+,23-,24-,25+,26-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]pentanedioic acid?
(2S)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 864.00 g/mol, XLogP of -4.49, 27 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 56598405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).