(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-thiazol-2-amine

C20H38N10O6S — CID 131965282

About (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-thiazol-2-amine

(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-thiazol-2-amine (PubChem CID 131965282) has the molecular formula C20H38N10O6S and a molecular weight of 546.66 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-thiazol-2-amine
• PubChem CID: 131965282
• Molecular Formula: C20H38N10O6S
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.27
• IUPAC Name: (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-thiazol-2-amine
• SMILES: NCCCC[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.Nc1nccs1
• InChI: InChI=1S/C17H34N8O6.C3H4N2S/c18-6-2-1-4-11(25-14(28)10(19)9-26)15(29)23-8-13(27)24-12(16(30)31)5-3-7-22-17(20)21;4-3-5-1-2-6-3/h10-12,26H,1-9,18-19H2,(H,23,29)(H,24,27)(H,25,28)(H,30,31)(H4,20,21,22);1-2H,(H2,4,5)/t10-,11-,12-;/m0./s1
• InChIKey: RXGLQKUTYXYUQF-LFELFHSZSA-N
• XLogP: -3.62
• TPSA: 300.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	-3.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-thiazol-2-amine?

The IUPAC name of (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-thiazol-2-amine (CID 131965282) is (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-thiazol-2-amine.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-thiazol-2-amine?

The canonical SMILES for (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-thiazol-2-amine is NCCCC[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.Nc1nccs1.

What is the InChIKey of (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-thiazol-2-amine?

The InChIKey is RXGLQKUTYXYUQF-LFELFHSZSA-N. The full InChI is InChI=1S/C17H34N8O6.C3H4N2S/c18-6-2-1-4-11(25-14(28)10(19)9-26)15(29)23-8-13(27)24-12(16(30)31)5-3-7-22-17(20)21;4-3-5-1-2-6-3/h10-12,26H,1-9,18-19H2,(H,23,29)(H,24,27)(H,25,28)(H,30,31)(H4,20,21,22);1-2H,(H2,4,5)/t10-,11-,12-;/m0./s1.

What are the key properties of (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-thiazol-2-amine?

(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-thiazol-2-amine has a molecular weight of 546.66 g/mol, XLogP of -3.62, 16 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-thiazol-2-amine is sourced from PubChem (CID 131965282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).