(2S)-2-amino-N-[(2S)-1-[(2S)-2-(3-amino-3-oxopropanoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;dihydrochloride

C19H37Cl2N7O4 — CID 88604878

IUPAC(2S)-2-amino-N-[(2S)-1-[(2S)-2-(3-amino-3-oxopropanoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)CC(N)=O.Cl.Cl
InChIInChI=1S/C19H35N7O4.2ClH/c1-11(2)9-12(20)17(29)25-13(5-3-7-24-19(22)23)18(30)26-8-4-6-14(26)15(27)10-16(21)28;;/h11-14H,3-10,20H2,1-2H3,(H2,21,28)(H,25,29)(H4,22,23,24);2*1H/t12-,13-,14-;;/m0../s1
InChIKeyWVVUEGOTBRDFAB-PAALKQLMSA-N
MW498.46 g/mol
LogP-0.82
Rot. Bonds12

About (2S)-2-amino-N-[(2S)-1-[(2S)-2-(3-amino-3-oxopropanoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;dihydrochloride

(2S)-2-amino-N-[(2S)-1-[(2S)-2-(3-amino-3-oxopropanoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;dihydrochloride (PubChem CID 88604878) has the molecular formula C19H37Cl2N7O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[(2S)-2-(3-amino-3-oxopropanoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[(2S)-2-(3-amino-3-oxopropanoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;dihydrochloride
PubChem CID88604878
Molecular FormulaC19H37Cl2N7O4
Molecular Weight498.46 g/mol
Exact Mass497.23
IUPAC Name(2S)-2-amino-N-[(2S)-1-[(2S)-2-(3-amino-3-oxopropanoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)CC(N)=O.Cl.Cl
InChIInChI=1S/C19H35N7O4.2ClH/c1-11(2)9-12(20)17(29)25-13(5-3-7-24-19(22)23)18(30)26-8-4-6-14(26)15(27)10-16(21)28;;/h11-14H,3-10,20H2,1-2H3,(H2,21,28)(H,25,29)(H4,22,23,24);2*1H/t12-,13-,14-;;/m0../s1
InChIKeyWVVUEGOTBRDFAB-PAALKQLMSA-N
XLogP-0.82
TPSA199.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[(2S)-1-[(2S)-2-(3-amino-3-oxopropanoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;dihydrochloride with MolForge

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Related Compounds

1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 133113209
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 175831171
(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10649420
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22703921
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-[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18241523
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 44609515
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-[5-(diaminomethylideneamino)-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 22700603
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18301013
1-[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 22701003

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-(3-amino-3-oxopropanoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-(3-amino-3-oxopropanoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;dihydrochloride (CID 88604878) is (2S)-2-amino-N-[(2S)-1-[(2S)-2-(3-amino-3-oxopropanoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[(2S)-2-(3-amino-3-oxopropanoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[(2S)-2-(3-amino-3-oxopropanoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;dihydrochloride is CC(C)C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)CC(N)=O.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[(2S)-2-(3-amino-3-oxopropanoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;dihydrochloride?
The InChIKey is WVVUEGOTBRDFAB-PAALKQLMSA-N. The full InChI is InChI=1S/C19H35N7O4.2ClH/c1-11(2)9-12(20)17(29)25-13(5-3-7-24-19(22)23)18(30)26-8-4-6-14(26)15(27)10-16(21)28;;/h11-14H,3-10,20H2,1-2H3,(H2,21,28)(H,25,29)(H4,22,23,24);2*1H/t12-,13-,14-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[(2S)-2-(3-amino-3-oxopropanoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;dihydrochloride?
(2S)-2-amino-N-[(2S)-1-[(2S)-2-(3-amino-3-oxopropanoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;dihydrochloride has a molecular weight of 498.46 g/mol, XLogP of -0.82, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[(2S)-2-(3-amino-3-oxopropanoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;dihydrochloride is sourced from PubChem (CID 88604878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).