(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]pentanoic acid

C20H38N6O6 — CID 155551887

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C20H38N6O6/c1-11(2)10-14(26-19(31)32-20(4,5)6)16(28)24-12(3)15(27)25-13(17(29)30)8-7-9-23-18(21)22/h11-14H,7-10H2,1-6H3,(H,24,28)(H,25,27)(H,26,31)(H,29,30)(H4,21,22,23)/t12-,13-,14-/m0/s1
InChIKeyUOVQWLYFNOENRL-IHRRRGAJSA-N
MW458.56 g/mol
LogP0.05
Rot. Bonds12

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]pentanoic acid (PubChem CID 155551887) has the molecular formula C20H38N6O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]pentanoic acid
PubChem CID155551887
Molecular FormulaC20H38N6O6
Molecular Weight458.56 g/mol
Exact Mass458.29
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C20H38N6O6/c1-11(2)10-14(26-19(31)32-20(4,5)6)16(28)24-12(3)15(27)25-13(17(29)30)8-7-9-23-18(21)22/h11-14H,7-10H2,1-6H3,(H,24,28)(H,25,27)(H,26,31)(H,29,30)(H4,21,22,23)/t12-,13-,14-/m0/s1
InChIKeyUOVQWLYFNOENRL-IHRRRGAJSA-N
XLogP0.05
TPSA198.23 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 50.05
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)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]pentanoic acid (CID 155551887) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]pentanoic acid?
The InChIKey is UOVQWLYFNOENRL-IHRRRGAJSA-N. The full InChI is InChI=1S/C20H38N6O6/c1-11(2)10-14(26-19(31)32-20(4,5)6)16(28)24-12(3)15(27)25-13(17(29)30)8-7-9-23-18(21)22/h11-14H,7-10H2,1-6H3,(H,24,28)(H,25,27)(H,26,31)(H,29,30)(H4,21,22,23)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]pentanoic acid has a molecular weight of 458.56 g/mol, XLogP of 0.05, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 155551887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).