methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoate

C35H39ClN8O5 — CID 176509272

IUPACmethyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C35H39ClN8O5/c1-49-34(48)27(20-23-9-16-26(45)17-10-23)41-28(46)18-11-22-7-14-25(15-8-22)24-12-5-21(6-13-24)4-2-3-19-40-35(39)44-33(47)29-31(37)43-32(38)30(36)42-29/h5-10,12-17,27,45H,2-4,11,18-20H2,1H3,(H,41,46)(H4,37,38,43)(H3,39,40,44,47)/t27-/m0/s1
InChIKeyPAXDDARPCMDSSD-MHZLTWQESA-N
MW687.20 g/mol
LogP3.57
Rot. Bonds14

About methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoate

methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 176509272) has the molecular formula C35H39ClN8O5 and a molecular weight of 687.20 g/mol. Its IUPAC name is methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoate
PubChem CID176509272
Molecular FormulaC35H39ClN8O5
Molecular Weight687.20 g/mol
Exact Mass686.27
IUPAC Namemethyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C35H39ClN8O5/c1-49-34(48)27(20-23-9-16-26(45)17-10-23)41-28(46)18-11-22-7-14-25(15-8-22)24-12-5-21(6-13-24)4-2-3-19-40-35(39)44-33(47)29-31(37)43-32(38)30(36)42-29/h5-10,12-17,27,45H,2-4,11,18-20H2,1H3,(H,41,46)(H4,37,38,43)(H3,39,40,44,47)/t27-/m0/s1
InChIKeyPAXDDARPCMDSSD-MHZLTWQESA-N
XLogP3.57
TPSA220.93 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.20
LogP ≤ 53.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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 (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoate (CID 176509272) is methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1.
What is the InChIKey of methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is PAXDDARPCMDSSD-MHZLTWQESA-N. The full InChI is InChI=1S/C35H39ClN8O5/c1-49-34(48)27(20-23-9-16-26(45)17-10-23)41-28(46)18-11-22-7-14-25(15-8-22)24-12-5-21(6-13-24)4-2-3-19-40-35(39)44-33(47)29-31(37)43-32(38)30(36)42-29/h5-10,12-17,27,45H,2-4,11,18-20H2,1H3,(H,41,46)(H4,37,38,43)(H3,39,40,44,47)/t27-/m0/s1.
What are the key properties of methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoate?
methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 687.20 g/mol, XLogP of 3.57, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 176509272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).