(2S)-2-[[(2S)-3-carboxy-2-[[2-[6-(diaminomethylideneamino)hexanoyl-ethylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid

C20H36N6O7 — CID 10603422

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[2-[6-(diaminomethylideneamino)hexanoyl-ethylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCCCCN=C(N)N
InChIInChI=1S/C20H36N6O7/c1-4-26(15(28)8-6-5-7-9-23-20(21)22)11-14(27)24-13(10-16(29)30)18(31)25-17(12(2)3)19(32)33/h12-13,17H,4-11H2,1-3H3,(H,24,27)(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23)/t13-,17-/m0/s1
InChIKeyIDTGIVSZMCVQCC-GUYCJALGSA-N
MW472.54 g/mol
LogP-1.15
Rot. Bonds16

About (2S)-2-[[(2S)-3-carboxy-2-[[2-[6-(diaminomethylideneamino)hexanoyl-ethylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-3-carboxy-2-[[2-[6-(diaminomethylideneamino)hexanoyl-ethylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 10603422) has the molecular formula C20H36N6O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[2-[6-(diaminomethylideneamino)hexanoyl-ethylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[[2-[6-(diaminomethylideneamino)hexanoyl-ethylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
PubChem CID10603422
Molecular FormulaC20H36N6O7
Molecular Weight472.54 g/mol
Exact Mass472.26
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[2-[6-(diaminomethylideneamino)hexanoyl-ethylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCCCCN=C(N)N
InChIInChI=1S/C20H36N6O7/c1-4-26(15(28)8-6-5-7-9-23-20(21)22)11-14(27)24-13(10-16(29)30)18(31)25-17(12(2)3)19(32)33/h12-13,17H,4-11H2,1-3H3,(H,24,27)(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23)/t13-,17-/m0/s1
InChIKeyIDTGIVSZMCVQCC-GUYCJALGSA-N
XLogP-1.15
TPSA217.51 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 5-1.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[2-[6-(diaminomethylideneamino)hexanoyl-ethylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[2-[6-(diaminomethylideneamino)hexanoyl-ethylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 10603422) is (2S)-2-[[(2S)-3-carboxy-2-[[2-[6-(diaminomethylideneamino)hexanoyl-ethylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[2-[6-(diaminomethylideneamino)hexanoyl-ethylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[2-[6-(diaminomethylideneamino)hexanoyl-ethylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid is CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCCCCN=C(N)N.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[2-[6-(diaminomethylideneamino)hexanoyl-ethylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is IDTGIVSZMCVQCC-GUYCJALGSA-N. The full InChI is InChI=1S/C20H36N6O7/c1-4-26(15(28)8-6-5-7-9-23-20(21)22)11-14(27)24-13(10-16(29)30)18(31)25-17(12(2)3)19(32)33/h12-13,17H,4-11H2,1-3H3,(H,24,27)(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23)/t13-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[2-[6-(diaminomethylideneamino)hexanoyl-ethylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-3-carboxy-2-[[2-[6-(diaminomethylideneamino)hexanoyl-ethylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 472.54 g/mol, XLogP of -1.15, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-carboxy-2-[[2-[6-(diaminomethylideneamino)hexanoyl-ethylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10603422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).