(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C38H65N11O13S — CID 10170043

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C38H65N11O13S/c1-19(2)18-26(37(61)62)48-35(59)27-9-7-16-49(27)36(60)25(11-13-29(52)53)47-34(58)24(10-12-28(50)51)45-31(55)21(4)43-30(54)20(3)44-33(57)23(8-6-15-42-38(40)41)46-32(56)22(39)14-17-63-5/h19-27H,6-18,39H2,1-5H3,(H,43,54)(H,44,57)(H,45,55)(H,46,56)(H,47,58)(H,48,59)(H,50,51)(H,52,53)(H,61,62)(H4,40,41,42)/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyFFCBESDBFKVTAJ-APGJSSKUSA-N
MW916.07 g/mol
LogP-3.08
Rot. Bonds29

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 10170043) has the molecular formula C38H65N11O13S and a molecular weight of 916.07 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID10170043
Molecular FormulaC38H65N11O13S
Molecular Weight916.07 g/mol
Exact Mass915.45
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C38H65N11O13S/c1-19(2)18-26(37(61)62)48-35(59)27-9-7-16-49(27)36(60)25(11-13-29(52)53)47-34(58)24(10-12-28(50)51)45-31(55)21(4)43-30(54)20(3)44-33(57)23(8-6-15-42-38(40)41)46-32(56)22(39)14-17-63-5/h19-27H,6-18,39H2,1-5H3,(H,43,54)(H,44,57)(H,45,55)(H,46,56)(H,47,58)(H,48,59)(H,50,51)(H,52,53)(H,61,62)(H4,40,41,42)/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyFFCBESDBFKVTAJ-APGJSSKUSA-N
XLogP-3.08
TPSA397.23 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.07
LogP ≤ 5-3.08
H-Bond Donors ≤ 512
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'}

Analyze (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18310922
(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 25074736
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18244776
(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 134825603
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 175844356
(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175711213
4-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[2-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18425108
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 19999138
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 10191543
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19999139
(4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 53482795
(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 11672388

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 10170043) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CSCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is FFCBESDBFKVTAJ-APGJSSKUSA-N. The full InChI is InChI=1S/C38H65N11O13S/c1-19(2)18-26(37(61)62)48-35(59)27-9-7-16-49(27)36(60)25(11-13-29(52)53)47-34(58)24(10-12-28(50)51)45-31(55)21(4)43-30(54)20(3)44-33(57)23(8-6-15-42-38(40)41)46-32(56)22(39)14-17-63-5/h19-27H,6-18,39H2,1-5H3,(H,43,54)(H,44,57)(H,45,55)(H,46,56)(H,47,58)(H,48,59)(H,50,51)(H,52,53)(H,61,62)(H4,40,41,42)/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 916.07 g/mol, XLogP of -3.08, 29 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10170043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).