[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-oxido-oxophosphanium

C20H38N7O8P — CID 101355345

IUPAC[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-oxido-oxophosphanium
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CO[P+](=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C
InChIInChI=1S/C20H38N7O8P/c1-5-11(4)14(21)17(29)26-13(9-35-36(33)34)16(28)27-15(10(2)3)18(30)25-12(19(31)32)7-6-8-24-20(22)23/h10-15H,5-9,21H2,1-4H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32)(H4,22,23,24)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyAUXFQKTUCNVETQ-YTFOTSKYSA-N
MW535.54 g/mol
LogP-2.36
Rot. Bonds17

About [(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-oxido-oxophosphanium

[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-oxido-oxophosphanium (PubChem CID 101355345) has the molecular formula C20H38N7O8P and a molecular weight of 535.54 g/mol. Its IUPAC name is [(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-oxido-oxophosphanium.

Molecular Properties

Compound Name[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-oxido-oxophosphanium
PubChem CID101355345
Molecular FormulaC20H38N7O8P
Molecular Weight535.54 g/mol
Exact Mass535.25
IUPAC Name[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-oxido-oxophosphanium
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CO[P+](=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C
InChIInChI=1S/C20H38N7O8P/c1-5-11(4)14(21)17(29)26-13(9-35-36(33)34)16(28)27-15(10(2)3)18(30)25-12(19(31)32)7-6-8-24-20(22)23/h10-15H,5-9,21H2,1-4H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32)(H4,22,23,24)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyAUXFQKTUCNVETQ-YTFOTSKYSA-N
XLogP-2.36
TPSA264.38 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.54
LogP ≤ 5-2.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-oxido-oxophosphanium with MolForge

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Related Compounds

2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18501783
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22702100
2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22702279
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 18501387
acetic acid;(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 90473494
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18254267
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19941676
2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18221790
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
CID 18295028
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 22702086
5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid
CID 22659838
5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18501328

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-oxido-oxophosphanium?
The IUPAC name of [(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-oxido-oxophosphanium (CID 101355345) is [(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-oxido-oxophosphanium.
What is the SMILES notation for [(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-oxido-oxophosphanium?
The canonical SMILES for [(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-oxido-oxophosphanium is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO[P+](=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C.
What is the InChIKey of [(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-oxido-oxophosphanium?
The InChIKey is AUXFQKTUCNVETQ-YTFOTSKYSA-N. The full InChI is InChI=1S/C20H38N7O8P/c1-5-11(4)14(21)17(29)26-13(9-35-36(33)34)16(28)27-15(10(2)3)18(30)25-12(19(31)32)7-6-8-24-20(22)23/h10-15H,5-9,21H2,1-4H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32)(H4,22,23,24)/t11-,12-,13-,14-,15-/m0/s1.
What are the key properties of [(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-oxido-oxophosphanium?
[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-oxido-oxophosphanium has a molecular weight of 535.54 g/mol, XLogP of -2.36, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-oxido-oxophosphanium is sourced from PubChem (CID 101355345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).