(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)pentanamide;methylmercury;2-methylpropane

C24H41HgN8O3 — CID 142305034

About (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)pentanamide;methylmercury;2-methylpropane

(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)pentanamide;methylmercury;2-methylpropane (PubChem CID 142305034) has the molecular formula C24H41HgN8O3 and a molecular weight of 690.24 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)pentanamide;methylmercury;2-methylpropane.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)pentanamide;methylmercury;2-methylpropane
• PubChem CID: 142305034
• Molecular Formula: C24H41HgN8O3
• Molecular Weight: 690.24 g/mol
• Exact Mass: 691.30
• IUPAC Name: (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)pentanamide;methylmercury;2-methylpropane
• SMILES: CC(C)C.C[Hg].NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C19H28N8O3.C4H10.CH3.Hg/c20-13(8-11-9-25-14-5-2-1-4-12(11)14)17(29)27-15(6-3-7-24-19(22)23)18(30)26-10-16(21)28;1-4(2)3;;/h1-2,4-5,9,13,15,25H,3,6-8,10,20H2,(H2,21,28)(H,26,30)(H,27,29)(H4,22,23,24);4H,1-3H3;1H3;/t13-,15+;;;/m1.../s1
• InChIKey: HAUAABVBMFSKKK-MKPITOIQSA-N
• XLogP: 0.42
• TPSA: 207.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.24
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)pentanamide;methylmercury;2-methylpropane?

The IUPAC name of (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)pentanamide;methylmercury;2-methylpropane (CID 142305034) is (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)pentanamide;methylmercury;2-methylpropane.

What is the SMILES notation for (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)pentanamide;methylmercury;2-methylpropane?

The canonical SMILES for (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)pentanamide;methylmercury;2-methylpropane is CC(C)C.C[Hg].NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12.

What is the InChIKey of (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)pentanamide;methylmercury;2-methylpropane?

The InChIKey is HAUAABVBMFSKKK-MKPITOIQSA-N. The full InChI is InChI=1S/C19H28N8O3.C4H10.CH3.Hg/c20-13(8-11-9-25-14-5-2-1-4-12(11)14)17(29)27-15(6-3-7-24-19(22)23)18(30)26-10-16(21)28;1-4(2)3;;/h1-2,4-5,9,13,15,25H,3,6-8,10,20H2,(H2,21,28)(H,26,30)(H,27,29)(H4,22,23,24);4H,1-3H3;1H3;/t13-,15+;;;/m1.../s1.

What are the key properties of (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)pentanamide;methylmercury;2-methylpropane?

(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)pentanamide;methylmercury;2-methylpropane has a molecular weight of 690.24 g/mol, XLogP of 0.42, 11 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)pentanamide;methylmercury;2-methylpropane is sourced from PubChem (CID 142305034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).