(4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

C34H61N15O11S — CID 175907756

About (4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175907756) has the molecular formula C34H61N15O11S and a molecular weight of 888.02 g/mol. Its IUPAC name is (4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 175907756
• Molecular Formula: C34H61N15O11S
• Molecular Weight: 888.02 g/mol
• Exact Mass: 887.44
• IUPAC Name: (4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
• InChI: InChI=1S/C34H61N15O11S/c1-17(50)44-19(5-3-14-42-33(38)39)28(56)46-20(6-4-15-43-34(40)41)29(57)47-21(8-11-25(36)52)31(59)49-23(13-16-61-2)32(60)48-22(9-12-26(53)54)30(58)45-18(27(37)55)7-10-24(35)51/h18-23H,3-16H2,1-2H3,(H2,35,51)(H2,36,52)(H2,37,55)(H,44,50)(H,45,58)(H,46,56)(H,47,57)(H,48,60)(H,49,59)(H,53,54)(H4,38,39,42)(H4,40,41,43)/t18-,19-,20-,21-,22-,23+/m0/s1
• InChIKey: JGYQTHLXALTYIA-RCTKEMKKSA-N
• XLogP: -6.34
• TPSA: 469.97 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.02
LogP ≤ 5	-6.34
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

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 (4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (CID 175907756) is (4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O.

What is the InChIKey of (4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is JGYQTHLXALTYIA-RCTKEMKKSA-N. The full InChI is InChI=1S/C34H61N15O11S/c1-17(50)44-19(5-3-14-42-33(38)39)28(56)46-20(6-4-15-43-34(40)41)29(57)47-21(8-11-25(36)52)31(59)49-23(13-16-61-2)32(60)48-22(9-12-26(53)54)30(58)45-18(27(37)55)7-10-24(35)51/h18-23H,3-16H2,1-2H3,(H2,35,51)(H2,36,52)(H2,37,55)(H,44,50)(H,45,58)(H,46,56)(H,47,57)(H,48,60)(H,49,59)(H,53,54)(H4,38,39,42)(H4,40,41,43)/t18-,19-,20-,21-,22-,23+/m0/s1.

What are the key properties of (4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 888.02 g/mol, XLogP of -6.34, 32 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175907756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).