methyl (2R)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoate

C46H71ClN10O14 — CID 169109625

IUPACmethyl (2R)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoate
SMILESCOC(=O)[C@@H](CCCCN)N(CCN(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)C(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C46H71ClN10O14/c1-71-45(70)30(7-2-4-18-48)57(21-20-56(22-31(60)37(65)39(67)33(62)24-58)23-32(61)38(66)40(68)34(63)25-59)35(64)17-12-27-10-15-29(16-11-27)28-13-8-26(9-14-28)6-3-5-19-52-46(51)55-44(69)36-42(49)54-43(50)41(47)53-36/h8-11,13-16,30-34,37-40,58-63,65-68H,2-7,12,17-25,48H2,1H3,(H4,49,50,54)(H3,51,52,55,69)/t30-,31+,32+,33-,34-,37-,38-,39-,40-/m1/s1
InChIKeyRUEGYDFGBBDKOB-MGPAIHGMSA-N
MW1023.58 g/mol
LogP-3.37
Rot. Bonds31

About methyl (2R)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoate

methyl (2R)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoate (PubChem CID 169109625) has the molecular formula C46H71ClN10O14 and a molecular weight of 1023.58 g/mol. Its IUPAC name is methyl (2R)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2R)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoate
PubChem CID169109625
Molecular FormulaC46H71ClN10O14
Molecular Weight1023.58 g/mol
Exact Mass1022.48
IUPAC Namemethyl (2R)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoate
SMILESCOC(=O)[C@@H](CCCCN)N(CCN(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)C(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C46H71ClN10O14/c1-71-45(70)30(7-2-4-18-48)57(21-20-56(22-31(60)37(65)39(67)33(62)24-58)23-32(61)38(66)40(68)34(63)25-59)35(64)17-12-27-10-15-29(16-11-27)28-13-8-26(9-14-28)6-3-5-19-52-46(51)55-44(69)36-42(49)54-43(50)41(47)53-36/h8-11,13-16,30-34,37-40,58-63,65-68H,2-7,12,17-25,48H2,1H3,(H4,49,50,54)(H3,51,52,55,69)/t30-,31+,32+,33-,34-,37-,38-,39-,40-/m1/s1
InChIKeyRUEGYDFGBBDKOB-MGPAIHGMSA-N
XLogP-3.37
TPSA423.47 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds31
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.58
LogP ≤ 5-3.37
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

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'}

Analyze methyl (2R)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoate?
The IUPAC name of methyl (2R)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoate (CID 169109625) is methyl (2R)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoate.
What is the SMILES notation for methyl (2R)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoate?
The canonical SMILES for methyl (2R)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoate is COC(=O)[C@@H](CCCCN)N(CCN(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)C(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1.
What is the InChIKey of methyl (2R)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoate?
The InChIKey is RUEGYDFGBBDKOB-MGPAIHGMSA-N. The full InChI is InChI=1S/C46H71ClN10O14/c1-71-45(70)30(7-2-4-18-48)57(21-20-56(22-31(60)37(65)39(67)33(62)24-58)23-32(61)38(66)40(68)34(63)25-59)35(64)17-12-27-10-15-29(16-11-27)28-13-8-26(9-14-28)6-3-5-19-52-46(51)55-44(69)36-42(49)54-43(50)41(47)53-36/h8-11,13-16,30-34,37-40,58-63,65-68H,2-7,12,17-25,48H2,1H3,(H4,49,50,54)(H3,51,52,55,69)/t30-,31+,32+,33-,34-,37-,38-,39-,40-/m1/s1.
What are the key properties of methyl (2R)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoate?
methyl (2R)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoate has a molecular weight of 1023.58 g/mol, XLogP of -3.37, 31 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoate is sourced from PubChem (CID 169109625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).