(3S)-3-amino-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(4-methylpentanoyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C21H36N6O6 — CID 57041364

IUPAC(3S)-3-amino-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(4-methylpentanoyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCC(C)CCC(=O)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C21H36N6O6/c1-13(2)7-8-17(29)27(14(12-28)5-3-9-25-21(23)24)20(33)16-6-4-10-26(16)19(32)15(22)11-18(30)31/h12-16H,3-11,22H2,1-2H3,(H,30,31)(H4,23,24,25)/t14-,15-,16-/m0/s1
InChIKeyZWUFNNNVGKLPJM-JYJNAYRXSA-N
MW468.56 g/mol
LogP-0.81
Rot. Bonds13

About (3S)-3-amino-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(4-methylpentanoyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

(3S)-3-amino-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(4-methylpentanoyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 57041364) has the molecular formula C21H36N6O6 and a molecular weight of 468.56 g/mol. Its IUPAC name is (3S)-3-amino-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(4-methylpentanoyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(4-methylpentanoyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID57041364
Molecular FormulaC21H36N6O6
Molecular Weight468.56 g/mol
Exact Mass468.27
IUPAC Name(3S)-3-amino-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(4-methylpentanoyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCC(C)CCC(=O)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C21H36N6O6/c1-13(2)7-8-17(29)27(14(12-28)5-3-9-25-21(23)24)20(33)16-6-4-10-26(16)19(32)15(22)11-18(30)31/h12-16H,3-11,22H2,1-2H3,(H,30,31)(H4,23,24,25)/t14-,15-,16-/m0/s1
InChIKeyZWUFNNNVGKLPJM-JYJNAYRXSA-N
XLogP-0.81
TPSA202.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 54518853
(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 54465286
(2S)-N-cyclohexyl-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 22854955
1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide
CID 84951908
(2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 174419884
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18299960
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18246919
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 18248534
(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 175813572
1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18246187
1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 133113209
2-[[6-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18252310

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(4-methylpentanoyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(4-methylpentanoyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 57041364) is (3S)-3-amino-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(4-methylpentanoyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(4-methylpentanoyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(4-methylpentanoyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CC(C)CCC(=O)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)[C@H](C=O)CCCN=C(N)N.
What is the InChIKey of (3S)-3-amino-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(4-methylpentanoyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is ZWUFNNNVGKLPJM-JYJNAYRXSA-N. The full InChI is InChI=1S/C21H36N6O6/c1-13(2)7-8-17(29)27(14(12-28)5-3-9-25-21(23)24)20(33)16-6-4-10-26(16)19(32)15(22)11-18(30)31/h12-16H,3-11,22H2,1-2H3,(H,30,31)(H4,23,24,25)/t14-,15-,16-/m0/s1.
What are the key properties of (3S)-3-amino-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(4-methylpentanoyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
(3S)-3-amino-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(4-methylpentanoyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 468.56 g/mol, XLogP of -0.81, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(4-methylpentanoyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 57041364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).