[(4S)-4-[[2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]butanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium

C26H40N7O8S+ — CID 5326434

About [(4S)-4-[[2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]butanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium

[(4S)-4-[[2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]butanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium (PubChem CID 5326434) has the molecular formula C26H40N7O8S+ and a molecular weight of 610.71 g/mol. Its IUPAC name is [(4S)-4-[[2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]butanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium.

Molecular Properties

• Compound Name: [(4S)-4-[[2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]butanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium
• PubChem CID: 5326434
• Molecular Formula: C26H40N7O8S+
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.27
• IUPAC Name: [(4S)-4-[[2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]butanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium
• SMILES: CN(C)c1cccc2cc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC[NH+]=C(N)N)C(C)(O)O)ccc12
• InChI: InChI=1S/C26H39N7O8S/c1-26(38,39)21(8-5-13-29-25(27)28)31-22(34)15-30-24(37)19(11-12-23(35)36)32-42(40,41)17-9-10-18-16(14-17)6-4-7-20(18)33(2)3/h4,6-7,9-10,14,19,21,32,38-39H,5,8,11-13,15H2,1-3H3,(H,30,37)(H,31,34)(H,35,36)(H4,27,28,29)/p+1/t19-,21-/m0/s1
• InChIKey: WROSHUHGBOAOGA-FPOVZHCZSA-O
• XLogP: -3.15
• TPSA: 251.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]butanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium?

The IUPAC name of [(4S)-4-[[2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]butanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium (CID 5326434) is [(4S)-4-[[2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]butanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium.

What is the SMILES notation for [(4S)-4-[[2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]butanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium?

The canonical SMILES for [(4S)-4-[[2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]butanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium is CN(C)c1cccc2cc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC[NH+]=C(N)N)C(C)(O)O)ccc12.

What is the InChIKey of [(4S)-4-[[2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]butanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium?

The InChIKey is WROSHUHGBOAOGA-FPOVZHCZSA-O. The full InChI is InChI=1S/C26H39N7O8S/c1-26(38,39)21(8-5-13-29-25(27)28)31-22(34)15-30-24(37)19(11-12-23(35)36)32-42(40,41)17-9-10-18-16(14-17)6-4-7-20(18)33(2)3/h4,6-7,9-10,14,19,21,32,38-39H,5,8,11-13,15H2,1-3H3,(H,30,37)(H,31,34)(H,35,36)(H4,27,28,29)/p+1/t19-,21-/m0/s1.

What are the key properties of [(4S)-4-[[2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]butanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium?

[(4S)-4-[[2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]butanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium has a molecular weight of 610.71 g/mol, XLogP of -3.15, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[[2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]butanoyl]amino]acetyl]amino]-5,5-dihydroxyhexyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 5326434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).