3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-[bis[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]ethyl]propanamide

C51H91N5O21 — CID 170077904

About 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-[bis[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]ethyl]propanamide

3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-[bis[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]ethyl]propanamide (PubChem CID 170077904) has the molecular formula C51H91N5O21 and a molecular weight of 1110.30 g/mol. Its IUPAC name is 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-[bis[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-[bis[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]ethyl]propanamide
• PubChem CID: 170077904
• Molecular Formula: C51H91N5O21
• Molecular Weight: 1110.30 g/mol
• Exact Mass: 1109.62
• IUPAC Name: 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-[bis[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]ethyl]propanamide
• SMILES: NCCCCc1ccc(-c2ccc(CCC(=O)NCCN(CCCN(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)CCCN(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)cc2)cc1
• InChI: InChI=1S/C51H91N5O21/c52-16-2-1-5-31-6-11-33(12-7-31)34-13-8-32(9-14-34)10-15-43(69)53-17-22-54(18-3-20-55(23-35(61)44(70)48(74)39(65)27-57)24-36(62)45(71)49(75)40(66)28-58)19-4-21-56(25-37(63)46(72)50(76)41(67)29-59)26-38(64)47(73)51(77)42(68)30-60/h6-9,11-14,35-42,44-51,57-68,70-77H,1-5,10,15-30,52H2,(H,53,69)/t35-,36-,37-,38-,39+,40+,41+,42+,44+,45+,46+,47+,48+,49+,50+,51+/m0/s1
• InChIKey: KXIOCEKARPQSFP-ZNYWSKENSA-N
• XLogP: -8.89
• TPSA: 469.44 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 25
• Rotatable Bonds: 43
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.30
LogP ≤ 5	-8.89
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-[bis[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]ethyl]propanamide?

The IUPAC name of 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-[bis[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]ethyl]propanamide (CID 170077904) is 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-[bis[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]ethyl]propanamide.

What is the SMILES notation for 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-[bis[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]ethyl]propanamide?

The canonical SMILES for 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-[bis[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]ethyl]propanamide is NCCCCc1ccc(-c2ccc(CCC(=O)NCCN(CCCN(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)CCCN(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)cc2)cc1.

What is the InChIKey of 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-[bis[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]ethyl]propanamide?

The InChIKey is KXIOCEKARPQSFP-ZNYWSKENSA-N. The full InChI is InChI=1S/C51H91N5O21/c52-16-2-1-5-31-6-11-33(12-7-31)34-13-8-32(9-14-34)10-15-43(69)53-17-22-54(18-3-20-55(23-35(61)44(70)48(74)39(65)27-57)24-36(62)45(71)49(75)40(66)28-58)19-4-21-56(25-37(63)46(72)50(76)41(67)29-59)26-38(64)47(73)51(77)42(68)30-60/h6-9,11-14,35-42,44-51,57-68,70-77H,1-5,10,15-30,52H2,(H,53,69)/t35-,36-,37-,38-,39+,40+,41+,42+,44+,45+,46+,47+,48+,49+,50+,51+/m0/s1.

What are the key properties of 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-[bis[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]ethyl]propanamide?

3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-[bis[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]ethyl]propanamide has a molecular weight of 1110.30 g/mol, XLogP of -8.89, 43 rotatable bonds, 22 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-[bis[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]ethyl]propanamide is sourced from PubChem (CID 170077904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).