(2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid

C57H54N8O25S6 — CID 45101500

IUPAC(2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C51H40N6O23S6.C6H14N2O2/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80;7-4-2-1-3-5(8)6(9)10/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyDEOXJBDIYBTBBJ-ZSCHJXSPSA-N
MW1443.49 g/mol
LogP6.27
Rot. Bonds21

About (2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid

(2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid (PubChem CID 45101500) has the molecular formula C57H54N8O25S6 and a molecular weight of 1443.49 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
PubChem CID45101500
Molecular FormulaC57H54N8O25S6
Molecular Weight1443.49 g/mol
Exact Mass1442.15
IUPAC Name(2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C51H40N6O23S6.C6H14N2O2/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80;7-4-2-1-3-5(8)6(9)10/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyDEOXJBDIYBTBBJ-ZSCHJXSPSA-N
XLogP6.27
TPSA573.09 Ų
H-Bond Donors15
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001443.49
LogP ≤ 56.27
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid with MolForge

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Related Compounds

8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 177289223
8-[[3-[[3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 4466
CID 171342060
CID 171342060
8-[[3-[[3-amino-5-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 86736075
CID 6330745
CID 6330745
8-[[4-methyl-3-[[3-[3-[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopropyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 58241245
8-[[3-[[3-[(4,8-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-3-methylnaphthalene-1,5-disulfonic acid
CID 58091300
8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 23346030
8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23332438
8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23335188
4-[[3-[[3-[[3-[[5-[(4,6-dimethyl-8-sulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-methylnaphthalene-1,7-disulfonate
CID 157205208
sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate
CID 90661305

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid (CID 45101500) is (2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid is Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid?
The InChIKey is DEOXJBDIYBTBBJ-ZSCHJXSPSA-N. The full InChI is InChI=1S/C51H40N6O23S6.C6H14N2O2/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80;7-4-2-1-3-5(8)6(9)10/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid?
(2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid has a molecular weight of 1443.49 g/mol, XLogP of 6.27, 21 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 45101500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).