(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2,5-difluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C39H61F2N11O10 — CID 101076563

IUPAC(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2,5-difluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cc(F)ccc1F)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C39H61F2N11O10/c1-19(2)13-26(49-35(58)27(14-20(3)4)50-36(59)28(48-32(55)24(42)18-53)16-21-15-22(40)9-10-23(21)41)34(57)47-25(7-5-11-46-39(44)45)33(56)51-29(17-31(43)54)37(60)52-12-6-8-30(52)38(61)62/h9-10,15,19-20,24-30,53H,5-8,11-14,16-18,42H2,1-4H3,(H2,43,54)(H,47,57)(H,48,55)(H,49,58)(H,50,59)(H,51,56)(H,61,62)(H4,44,45,46)/t24-,25-,26-,27-,28-,29-,30-/m0/s1
InChIKeyRHQZUXVOMLPUGL-FLMSMKGQSA-N
MW881.98 g/mol
LogP-2.65
Rot. Bonds25

About (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2,5-difluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2,5-difluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 101076563) has the molecular formula C39H61F2N11O10 and a molecular weight of 881.98 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2,5-difluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2,5-difluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID101076563
Molecular FormulaC39H61F2N11O10
Molecular Weight881.98 g/mol
Exact Mass881.46
IUPAC Name(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2,5-difluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cc(F)ccc1F)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C39H61F2N11O10/c1-19(2)13-26(49-35(58)27(14-20(3)4)50-36(59)28(48-32(55)24(42)18-53)16-21-15-22(40)9-10-23(21)41)34(57)47-25(7-5-11-46-39(44)45)33(56)51-29(17-31(43)54)37(60)52-12-6-8-30(52)38(61)62/h9-10,15,19-20,24-30,53H,5-8,11-14,16-18,42H2,1-4H3,(H2,43,54)(H,47,57)(H,48,55)(H,49,58)(H,50,59)(H,51,56)(H,61,62)(H4,44,45,46)/t24-,25-,26-,27-,28-,29-,30-/m0/s1
InChIKeyRHQZUXVOMLPUGL-FLMSMKGQSA-N
XLogP-2.65
TPSA356.85 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.98
LogP ≤ 5-2.65
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

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)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2,5-difluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 101076553
(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 10581204
1-[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 69399782
1-[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18241523
(3S)-4-amino-3-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 10351173
4-[2-[[4-amino-1-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[2-[(2-amino-3-hydroxypropanoyl)amino]propanoylamino]-4-oxobutanoic acid
CID 73128195
1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 18480790
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 70512907
1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 133113209
(2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 145453752
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 11979028
1-[4-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18485195

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2,5-difluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2,5-difluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 101076563) is (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2,5-difluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2,5-difluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2,5-difluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cc(F)ccc1F)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2,5-difluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RHQZUXVOMLPUGL-FLMSMKGQSA-N. The full InChI is InChI=1S/C39H61F2N11O10/c1-19(2)13-26(49-35(58)27(14-20(3)4)50-36(59)28(48-32(55)24(42)18-53)16-21-15-22(40)9-10-23(21)41)34(57)47-25(7-5-11-46-39(44)45)33(56)51-29(17-31(43)54)37(60)52-12-6-8-30(52)38(61)62/h9-10,15,19-20,24-30,53H,5-8,11-14,16-18,42H2,1-4H3,(H2,43,54)(H,47,57)(H,48,55)(H,49,58)(H,50,59)(H,51,56)(H,61,62)(H4,44,45,46)/t24-,25-,26-,27-,28-,29-,30-/m0/s1.
What are the key properties of (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2,5-difluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2,5-difluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 881.98 g/mol, XLogP of -2.65, 25 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(2,5-difluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 101076563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).