(2S)-2-[[(2S)-2-[[2-[[2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C25H45N7O7S — CID 22823069

About (2S)-2-[[(2S)-2-[[2-[[2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-2-[[2-[[2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 22823069) has the molecular formula C25H45N7O7S and a molecular weight of 587.74 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 22823069
• Molecular Formula: C25H45N7O7S
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.31
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(=O)SCC(CC(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C25H45N7O7S/c1-14(2)9-17(13-40-16(5)33)22(36)30-11-20(34)29-12-21(35)31-19(10-15(3)4)23(37)32-18(24(38)39)7-6-8-28-25(26)27/h14-15,17-19H,6-13H2,1-5H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)(H4,26,27,28)/t17?,18-,19-/m0/s1
• InChIKey: MNYSMTURWDFGSU-MNNMKWMVSA-N
• XLogP: -0.69
• TPSA: 235.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 22823069) is (2S)-2-[[(2S)-2-[[2-[[2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(=O)SCC(CC(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is MNYSMTURWDFGSU-MNNMKWMVSA-N. The full InChI is InChI=1S/C25H45N7O7S/c1-14(2)9-17(13-40-16(5)33)22(36)30-11-20(34)29-12-21(35)31-19(10-15(3)4)23(37)32-18(24(38)39)7-6-8-28-25(26)27/h14-15,17-19H,6-13H2,1-5H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)(H4,26,27,28)/t17?,18-,19-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-2-[[2-[[2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 587.74 g/mol, XLogP of -0.69, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 22823069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).