(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid

C40H74N12O11 — CID 10284494

IUPAC(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIInChI=1S/C40H74N12O11/c1-8-21(4)29(49-32(55)25(42)13-9-10-16-41)38(61)52-18-12-15-28(52)35(58)47-26(14-11-17-45-40(43)44)33(56)50-31(24(7)54)37(60)48-27(19-20(2)3)34(57)51-30(23(6)53)36(59)46-22(5)39(62)63/h20-31,53-54H,8-19,41-42H2,1-7H3,(H,46,59)(H,47,58)(H,48,60)(H,49,55)(H,50,56)(H,51,57)(H,62,63)(H4,43,44,45)/t21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31-/m0/s1
InChIKeyLDGVKPLPCVGEHW-YPJUTZECSA-N
MW899.10 g/mol
LogP-3.65
Rot. Bonds28

About (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid

(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid (PubChem CID 10284494) has the molecular formula C40H74N12O11 and a molecular weight of 899.10 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
PubChem CID10284494
Molecular FormulaC40H74N12O11
Molecular Weight899.10 g/mol
Exact Mass898.56
IUPAC Name(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIInChI=1S/C40H74N12O11/c1-8-21(4)29(49-32(55)25(42)13-9-10-16-41)38(61)52-18-12-15-28(52)35(58)47-26(14-11-17-45-40(43)44)33(56)50-31(24(7)54)37(60)48-27(19-20(2)3)34(57)51-30(23(6)53)36(59)46-22(5)39(62)63/h20-31,53-54H,8-19,41-42H2,1-7H3,(H,46,59)(H,47,58)(H,48,60)(H,49,55)(H,50,56)(H,51,57)(H,62,63)(H4,43,44,45)/t21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31-/m0/s1
InChIKeyLDGVKPLPCVGEHW-YPJUTZECSA-N
XLogP-3.65
TPSA389.11 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.10
LogP ≤ 5-3.65
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'}

Analyze (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 118715968
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 10192425
(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S,3R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 91469924
(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
1-[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18245080
(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 10124391
(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 10416139
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 50986537
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18308048
(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
CID 10176037
(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
CID 66547581
(4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175877368

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid (CID 10284494) is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?
The InChIKey is LDGVKPLPCVGEHW-YPJUTZECSA-N. The full InChI is InChI=1S/C40H74N12O11/c1-8-21(4)29(49-32(55)25(42)13-9-10-16-41)38(61)52-18-12-15-28(52)35(58)47-26(14-11-17-45-40(43)44)33(56)50-31(24(7)54)37(60)48-27(19-20(2)3)34(57)51-30(23(6)53)36(59)46-22(5)39(62)63/h20-31,53-54H,8-19,41-42H2,1-7H3,(H,46,59)(H,47,58)(H,48,60)(H,49,55)(H,50,56)(H,51,57)(H,62,63)(H4,43,44,45)/t21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid has a molecular weight of 899.10 g/mol, XLogP of -3.65, 28 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid is sourced from PubChem (CID 10284494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).