4-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid

C28H46N12O11S2 — CID 18444212

About 4-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid

4-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid (PubChem CID 18444212) has the molecular formula C28H46N12O11S2 and a molecular weight of 790.88 g/mol. Its IUPAC name is 4-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
• PubChem CID: 18444212
• Molecular Formula: C28H46N12O11S2
• Molecular Weight: 790.88 g/mol
• Exact Mass: 790.29
• IUPAC Name: 4-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CO)NC(=O)C(N)CS)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C28H46N12O11S2/c29-14(10-52)22(45)39-18(9-41)26(49)38-17(6-13-7-32-12-35-13)25(48)37-15(2-1-5-33-28(30)31)23(46)34-8-20(42)36-16(3-4-21(43)44)24(47)40-19(11-53)27(50)51/h7,12,14-19,41,52-53H,1-6,8-11,29H2,(H,32,35)(H,34,46)(H,36,42)(H,37,48)(H,38,49)(H,39,45)(H,40,47)(H,43,44)(H,50,51)(H4,30,31,33)
• InChIKey: SBODJUWTXZVYPQ-UHFFFAOYSA-N
• XLogP: -6.33
• TPSA: 388.53 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.88
LogP ≤ 5	-6.33
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid (CID 18444212) is 4-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid is NC(N)=NCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CO)NC(=O)C(N)CS)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 4-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?

The InChIKey is SBODJUWTXZVYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N12O11S2/c29-14(10-52)22(45)39-18(9-41)26(49)38-17(6-13-7-32-12-35-13)25(48)37-15(2-1-5-33-28(30)31)23(46)34-8-20(42)36-16(3-4-21(43)44)24(47)40-19(11-53)27(50)51/h7,12,14-19,41,52-53H,1-6,8-11,29H2,(H,32,35)(H,34,46)(H,36,42)(H,37,48)(H,38,49)(H,39,45)(H,40,47)(H,43,44)(H,50,51)(H4,30,31,33).

What are the key properties of 4-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?

4-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid has a molecular weight of 790.88 g/mol, XLogP of -6.33, 25 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18444212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).