(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C31H53N11O12S — CID 46208676

IUPAC(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C31H53N11O12S/c1-14(2)23(41-27(50)20-6-4-10-42(20)29(52)15(32)11-22(45)46)28(51)37-16(7-8-21(33)44)24(47)40-19(13-55)26(49)39-18(12-43)25(48)38-17(30(53)54)5-3-9-36-31(34)35/h14-20,23,43,55H,3-13,32H2,1-2H3,(H2,33,44)(H,37,51)(H,38,48)(H,39,49)(H,40,47)(H,41,50)(H,45,46)(H,53,54)(H4,34,35,36)/t15-,16-,17-,18-,19-,20-,23-/m0/s1
InChIKeyURYWTQHZLSIYLT-MWGSDVGDSA-N
MW803.90 g/mol
LogP-5.81
Rot. Bonds24

About (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 46208676) has the molecular formula C31H53N11O12S and a molecular weight of 803.90 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID46208676
Molecular FormulaC31H53N11O12S
Molecular Weight803.90 g/mol
Exact Mass803.36
IUPAC Name(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C31H53N11O12S/c1-14(2)23(41-27(50)20-6-4-10-42(20)29(52)15(32)11-22(45)46)28(51)37-16(7-8-21(33)44)24(47)40-19(13-55)26(49)39-18(12-43)25(48)38-17(30(53)54)5-3-9-36-31(34)35/h14-20,23,43,55H,3-13,32H2,1-2H3,(H2,33,44)(H,37,51)(H,38,48)(H,39,49)(H,40,47)(H,41,50)(H,45,46)(H,53,54)(H4,34,35,36)/t15-,16-,17-,18-,19-,20-,23-/m0/s1
InChIKeyURYWTQHZLSIYLT-MWGSDVGDSA-N
XLogP-5.81
TPSA394.15 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.90
LogP ≤ 5-5.81
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

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)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 18260098
(4S)-4-[[(2S,3R)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
CID 175706792
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18246452
5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 18246100
(3S)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10306602
(3S)-3-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 175884357
5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18246395
2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoic acid
CID 18482393
5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoic acid
CID 22657683
2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
CID 19070680
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175891952
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
CID 11788009

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 46208676) is (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is URYWTQHZLSIYLT-MWGSDVGDSA-N. The full InChI is InChI=1S/C31H53N11O12S/c1-14(2)23(41-27(50)20-6-4-10-42(20)29(52)15(32)11-22(45)46)28(51)37-16(7-8-21(33)44)24(47)40-19(13-55)26(49)39-18(12-43)25(48)38-17(30(53)54)5-3-9-36-31(34)35/h14-20,23,43,55H,3-13,32H2,1-2H3,(H2,33,44)(H,37,51)(H,38,48)(H,39,49)(H,40,47)(H,41,50)(H,45,46)(H,53,54)(H4,34,35,36)/t15-,16-,17-,18-,19-,20-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 803.90 g/mol, XLogP of -5.81, 24 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 46208676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).