4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-[4-[4-[[amino-[(2,6-diamino-2,5-dimethyl-1H-pyrazine-3-carbonyl)amino]methylidene]amino]butyl]phenyl]-1,3-thiazol-5-yl]propanoate

C40H65N9O13S — CID 169110070

About 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-[4-[4-[[amino-[(2,6-diamino-2,5-dimethyl-1H-pyrazine-3-carbonyl)amino]methylidene]amino]butyl]phenyl]-1,3-thiazol-5-yl]propanoate

4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-[4-[4-[[amino-[(2,6-diamino-2,5-dimethyl-1H-pyrazine-3-carbonyl)amino]methylidene]amino]butyl]phenyl]-1,3-thiazol-5-yl]propanoate (PubChem CID 169110070) has the molecular formula C40H65N9O13S and a molecular weight of 912.08 g/mol. Its IUPAC name is 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-[4-[4-[[amino-[(2,6-diamino-2,5-dimethyl-1H-pyrazine-3-carbonyl)amino]methylidene]amino]butyl]phenyl]-1,3-thiazol-5-yl]propanoate.

Molecular Properties

• Compound Name: 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-[4-[4-[[amino-[(2,6-diamino-2,5-dimethyl-1H-pyrazine-3-carbonyl)amino]methylidene]amino]butyl]phenyl]-1,3-thiazol-5-yl]propanoate
• PubChem CID: 169110070
• Molecular Formula: C40H65N9O13S
• Molecular Weight: 912.08 g/mol
• Exact Mass: 911.44
• IUPAC Name: 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-[4-[4-[[amino-[(2,6-diamino-2,5-dimethyl-1H-pyrazine-3-carbonyl)amino]methylidene]amino]butyl]phenyl]-1,3-thiazol-5-yl]propanoate
• SMILES: CC1=C(N)NC(C)(N)C(C(=O)N/C(N)=N/CCCCc2ccc(-c3ncc(CCC(=O)OCCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)s3)cc2)=N1
• InChI: InChI=1S/C40H65N9O13S/c1-22-36(41)48-40(2,43)35(46-22)37(61)47-39(42)44-14-4-3-7-23-8-10-24(11-9-23)38-45-17-25(63-38)12-13-30(56)62-16-6-5-15-49(18-26(52)31(57)33(59)28(54)20-50)19-27(53)32(58)34(60)29(55)21-51/h8-11,17,26-29,31-34,48,50-55,57-60H,3-7,12-16,18-21,41,43H2,1-2H3,(H3,42,44,47,61)/t26-,27-,28+,29+,31+,32+,33+,34+,40?/m0/s1
• InChIKey: XQWJYISXBPNGJW-PXIPZBSASA-N
• XLogP: -4.14
• TPSA: 388.64 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.08
LogP ≤ 5	-4.14
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

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 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-[4-[4-[[amino-[(2,6-diamino-2,5-dimethyl-1H-pyrazine-3-carbonyl)amino]methylidene]amino]butyl]phenyl]-1,3-thiazol-5-yl]propanoate?

The IUPAC name of 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-[4-[4-[[amino-[(2,6-diamino-2,5-dimethyl-1H-pyrazine-3-carbonyl)amino]methylidene]amino]butyl]phenyl]-1,3-thiazol-5-yl]propanoate (CID 169110070) is 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-[4-[4-[[amino-[(2,6-diamino-2,5-dimethyl-1H-pyrazine-3-carbonyl)amino]methylidene]amino]butyl]phenyl]-1,3-thiazol-5-yl]propanoate.

What is the SMILES notation for 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-[4-[4-[[amino-[(2,6-diamino-2,5-dimethyl-1H-pyrazine-3-carbonyl)amino]methylidene]amino]butyl]phenyl]-1,3-thiazol-5-yl]propanoate?

The canonical SMILES for 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-[4-[4-[[amino-[(2,6-diamino-2,5-dimethyl-1H-pyrazine-3-carbonyl)amino]methylidene]amino]butyl]phenyl]-1,3-thiazol-5-yl]propanoate is CC1=C(N)NC(C)(N)C(C(=O)N/C(N)=N/CCCCc2ccc(-c3ncc(CCC(=O)OCCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)s3)cc2)=N1.

What is the InChIKey of 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-[4-[4-[[amino-[(2,6-diamino-2,5-dimethyl-1H-pyrazine-3-carbonyl)amino]methylidene]amino]butyl]phenyl]-1,3-thiazol-5-yl]propanoate?

The InChIKey is XQWJYISXBPNGJW-PXIPZBSASA-N. The full InChI is InChI=1S/C40H65N9O13S/c1-22-36(41)48-40(2,43)35(46-22)37(61)47-39(42)44-14-4-3-7-23-8-10-24(11-9-23)38-45-17-25(63-38)12-13-30(56)62-16-6-5-15-49(18-26(52)31(57)33(59)28(54)20-50)19-27(53)32(58)34(60)29(55)21-51/h8-11,17,26-29,31-34,48,50-55,57-60H,3-7,12-16,18-21,41,43H2,1-2H3,(H3,42,44,47,61)/t26-,27-,28+,29+,31+,32+,33+,34+,40?/m0/s1.

What are the key properties of 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-[4-[4-[[amino-[(2,6-diamino-2,5-dimethyl-1H-pyrazine-3-carbonyl)amino]methylidene]amino]butyl]phenyl]-1,3-thiazol-5-yl]propanoate?

4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-[4-[4-[[amino-[(2,6-diamino-2,5-dimethyl-1H-pyrazine-3-carbonyl)amino]methylidene]amino]butyl]phenyl]-1,3-thiazol-5-yl]propanoate has a molecular weight of 912.08 g/mol, XLogP of -4.14, 27 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-[4-[4-[[amino-[(2,6-diamino-2,5-dimethyl-1H-pyrazine-3-carbonyl)amino]methylidene]amino]butyl]phenyl]-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 169110070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).