(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C35H66N14O7S — CID 167093404

IUPAC(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@@H](N)CS)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C35H66N14O7S/c36-14-13-24(32(54)49-26-12-2-1-8-20(26)18-27(49)31(53)48-25(33(55)56)11-7-17-45-35(41)42)47-28(50)21(37)9-3-5-15-43-30(52)23(46-29(51)22(38)19-57)10-4-6-16-44-34(39)40/h20-27,57H,1-19,36-38H2,(H,43,52)(H,46,51)(H,47,50)(H,48,53)(H,55,56)(H4,39,40,44)(H4,41,42,45)/t20?,21-,22-,23-,24-,25-,26?,27-/m0/s1
InChIKeyBRUDLFSRQFIGKB-HMYDPALQSA-N
MW827.07 g/mol
LogP-3.60
Rot. Bonds26

About (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 167093404) has the molecular formula C35H66N14O7S and a molecular weight of 827.07 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID167093404
Molecular FormulaC35H66N14O7S
Molecular Weight827.07 g/mol
Exact Mass826.50
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@@H](N)CS)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C35H66N14O7S/c36-14-13-24(32(54)49-26-12-2-1-8-20(26)18-27(49)31(53)48-25(33(55)56)11-7-17-45-35(41)42)47-28(50)21(37)9-3-5-15-43-30(52)23(46-29(51)22(38)19-57)10-4-6-16-44-34(39)40/h20-27,57H,1-19,36-38H2,(H,43,52)(H,46,51)(H,47,50)(H,48,53)(H,55,56)(H4,39,40,44)(H4,41,42,45)/t20?,21-,22-,23-,24-,25-,26?,27-/m0/s1
InChIKeyBRUDLFSRQFIGKB-HMYDPALQSA-N
XLogP-3.60
TPSA380.87 Ų
H-Bond Donors13
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.07
LogP ≤ 5-3.60
H-Bond Donors ≤ 513
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-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid with MolForge

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Related Compounds

2-[[1-[4-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 123406355
(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155510478
(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]piperazine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155556517
2-[[1-[3-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 123435867
6-amino-2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18242398
(2S)-2-[[(2S)-1-[(1R)-2-[(2S)-2-[12-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]dodecanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 90663066
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10099377
2-[[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18302992
2-[[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18246295
(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid
CID 175735007
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18259554
2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18245176

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 167093404) is (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@@H](N)CS)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is BRUDLFSRQFIGKB-HMYDPALQSA-N. The full InChI is InChI=1S/C35H66N14O7S/c36-14-13-24(32(54)49-26-12-2-1-8-20(26)18-27(49)31(53)48-25(33(55)56)11-7-17-45-35(41)42)47-28(50)21(37)9-3-5-15-43-30(52)23(46-29(51)22(38)19-57)10-4-6-16-44-34(39)40/h20-27,57H,1-19,36-38H2,(H,43,52)(H,46,51)(H,47,50)(H,48,53)(H,55,56)(H4,39,40,44)(H4,41,42,45)/t20?,21-,22-,23-,24-,25-,26?,27-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 827.07 g/mol, XLogP of -3.60, 26 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 167093404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).