(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]pentanoic acid

C19H36N6O6 — CID 175787528

About (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]pentanoic acid (PubChem CID 175787528) has the molecular formula C19H36N6O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]pentanoic acid
• PubChem CID: 175787528
• Molecular Formula: C19H36N6O6
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.27
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]pentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C19H36N6O6/c1-6-11(2)14(25-18(30)31-19(3,4)5)15(27)23-10-13(26)24-12(16(28)29)8-7-9-22-17(20)21/h11-12,14H,6-10H2,1-5H3,(H,23,27)(H,24,26)(H,25,30)(H,28,29)(H4,20,21,22)/t11-,12-,14-/m0/s1
• InChIKey: ZKSQVNUADAWHMU-OBJOEFQTSA-N
• XLogP: -0.34
• TPSA: 198.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]pentanoic acid (CID 175787528) is (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]pentanoic acid?

The InChIKey is ZKSQVNUADAWHMU-OBJOEFQTSA-N. The full InChI is InChI=1S/C19H36N6O6/c1-6-11(2)14(25-18(30)31-19(3,4)5)15(27)23-10-13(26)24-12(16(28)29)8-7-9-22-17(20)21/h11-12,14H,6-10H2,1-5H3,(H,23,27)(H,24,26)(H,25,30)(H,28,29)(H4,20,21,22)/t11-,12-,14-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]pentanoic acid has a molecular weight of 444.53 g/mol, XLogP of -0.34, 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-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 175787528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).