(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide

C37H60N14O6 — CID 58537392

About (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide

(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide (PubChem CID 58537392) has the molecular formula C37H60N14O6 and a molecular weight of 796.98 g/mol. Its IUPAC name is (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide.

Molecular Properties

• Compound Name: (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide
• PubChem CID: 58537392
• Molecular Formula: C37H60N14O6
• Molecular Weight: 796.98 g/mol
• Exact Mass: 796.48
• IUPAC Name: (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide
• SMILES: CC[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC(Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C37H60N14O6/c1-2-23(16-22-9-11-27(52)12-10-22)33(56)50-29(8-5-15-48-37(43)44)31(54)19-25(17-26-20-45-21-49-26)34(57)51-28(7-4-14-47-36(41)42)30(53)18-24(32(38)55)6-3-13-46-35(39)40/h9-12,20-21,23-25,28-29,52H,2-8,13-19H2,1H3,(H2,38,55)(H,45,49)(H,50,56)(H,51,57)(H4,39,40,46)(H4,41,42,47)(H4,43,44,48)/t23-,24+,25?,28-,29-/m0/s1
• InChIKey: GVSBDLMTXDWEDD-BXUZFZNFSA-N
• XLogP: -1.31
• TPSA: 377.54 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.98
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

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 (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide?

The IUPAC name of (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide (CID 58537392) is (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide.

What is the SMILES notation for (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide?

The canonical SMILES for (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide is CC[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC(Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide?

The InChIKey is GVSBDLMTXDWEDD-BXUZFZNFSA-N. The full InChI is InChI=1S/C37H60N14O6/c1-2-23(16-22-9-11-27(52)12-10-22)33(56)50-29(8-5-15-48-37(43)44)31(54)19-25(17-26-20-45-21-49-26)34(57)51-28(7-4-14-47-36(41)42)30(53)18-24(32(38)55)6-3-13-46-35(39)40/h9-12,20-21,23-25,28-29,52H,2-8,13-19H2,1H3,(H2,38,55)(H,45,49)(H,50,56)(H,51,57)(H4,39,40,46)(H4,41,42,47)(H4,43,44,48)/t23-,24+,25?,28-,29-/m0/s1.

What are the key properties of (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide?

(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide has a molecular weight of 796.98 g/mol, XLogP of -1.31, 28 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide is sourced from PubChem (CID 58537392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).