(3S)-4-amino-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid

C18H30N8O7 — CID 102211811

About (3S)-4-amino-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid

(3S)-4-amino-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 102211811) has the molecular formula C18H30N8O7 and a molecular weight of 470.49 g/mol. Its IUPAC name is (3S)-4-amino-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-amino-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 102211811
• Molecular Formula: C18H30N8O7
• Molecular Weight: 470.49 g/mol
• Exact Mass: 470.22
• IUPAC Name: (3S)-4-amino-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: C=C(C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(N)=O
• InChI: InChI=1S/C18H30N8O7/c1-9(2)16(32)23-7-12(27)25-10(4-3-5-22-18(20)21)17(33)24-8-13(28)26-11(15(19)31)6-14(29)30/h10-11H,1,3-8H2,2H3,(H2,19,31)(H,23,32)(H,24,33)(H,25,27)(H,26,28)(H,29,30)(H4,20,21,22)/t10-,11-/m0/s1
• InChIKey: CLBLPAMULHXQJN-QWRGUYRKSA-N
• XLogP: -4.22
• TPSA: 261.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.49
LogP ≤ 5	-4.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-amino-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 102211811) is (3S)-4-amino-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-amino-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-amino-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid is C=C(C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(N)=O.

What is the InChIKey of (3S)-4-amino-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is CLBLPAMULHXQJN-QWRGUYRKSA-N. The full InChI is InChI=1S/C18H30N8O7/c1-9(2)16(32)23-7-12(27)25-10(4-3-5-22-18(20)21)17(33)24-8-13(28)26-11(15(19)31)6-14(29)30/h10-11H,1,3-8H2,2H3,(H2,19,31)(H,23,32)(H,24,33)(H,25,27)(H,26,28)(H,29,30)(H4,20,21,22)/t10-,11-/m0/s1.

What are the key properties of (3S)-4-amino-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

(3S)-4-amino-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 470.49 g/mol, XLogP of -4.22, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 102211811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).