2-[[2-[[3-carboxy-2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C26H44N10O12S — CID 22078264

About 2-[[2-[[3-carboxy-2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[[3-carboxy-2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 22078264) has the molecular formula C26H44N10O12S and a molecular weight of 720.76 g/mol. Its IUPAC name is 2-[[2-[[3-carboxy-2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[3-carboxy-2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 22078264
• Molecular Formula: C26H44N10O12S
• Molecular Weight: 720.76 g/mol
• Exact Mass: 720.29
• IUPAC Name: 2-[[2-[[3-carboxy-2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(C)(C)OC(=O)NC(CS)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C26H44N10O12S/c1-26(2,3)48-25(47)36-15(12-49)22(44)32-9-17(38)30-8-16(37)31-10-18(39)35-14(7-20(41)42)21(43)33-11-19(40)34-13(23(45)46)5-4-6-29-24(27)28/h13-15,49H,4-12H2,1-3H3,(H,30,38)(H,31,37)(H,32,44)(H,33,43)(H,34,40)(H,35,39)(H,36,47)(H,41,42)(H,45,46)(H4,27,28,29)
• InChIKey: NDGBLTYIBIRFIR-UHFFFAOYSA-N
• XLogP: -5.14
• TPSA: 351.93 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.76
LogP ≤ 5	-5.14
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

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 2-[[2-[[3-carboxy-2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[3-carboxy-2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 22078264) is 2-[[2-[[3-carboxy-2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[[3-carboxy-2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[[3-carboxy-2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(C)(C)OC(=O)NC(CS)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[[3-carboxy-2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is NDGBLTYIBIRFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N10O12S/c1-26(2,3)48-25(47)36-15(12-49)22(44)32-9-17(38)30-8-16(37)31-10-18(39)35-14(7-20(41)42)21(43)33-11-19(40)34-13(23(45)46)5-4-6-29-24(27)28/h13-15,49H,4-12H2,1-3H3,(H,30,38)(H,31,37)(H,32,44)(H,33,43)(H,34,40)(H,35,39)(H,36,47)(H,41,42)(H,45,46)(H4,27,28,29).

What are the key properties of 2-[[2-[[3-carboxy-2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[[3-carboxy-2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 720.76 g/mol, XLogP of -5.14, 21 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[3-carboxy-2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 22078264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).