methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylate

C34H45ClN10O4 — CID 169109827

IUPACmethyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(CCCN)CCN1C(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C34H45ClN10O4/c1-49-33(48)26-21-44(18-4-16-36)19-20-45(26)27(46)15-10-23-8-13-25(14-9-23)24-11-6-22(7-12-24)5-2-3-17-40-34(39)43-32(47)28-30(37)42-31(38)29(35)41-28/h6-9,11-14,26H,2-5,10,15-21,36H2,1H3,(H4,37,38,42)(H3,39,40,43,47)/t26-/m1/s1
InChIKeyQBCGUWUGKBKJJC-AREMUKBSSA-N
MW693.25 g/mol
LogP2.00
Rot. Bonds14

About methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylate

methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylate (PubChem CID 169109827) has the molecular formula C34H45ClN10O4 and a molecular weight of 693.25 g/mol. Its IUPAC name is methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylate
PubChem CID169109827
Molecular FormulaC34H45ClN10O4
Molecular Weight693.25 g/mol
Exact Mass692.33
IUPAC Namemethyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(CCCN)CCN1C(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C34H45ClN10O4/c1-49-33(48)26-21-44(18-4-16-36)19-20-45(26)27(46)15-10-23-8-13-25(14-9-23)24-11-6-22(7-12-24)5-2-3-17-40-34(39)43-32(47)28-30(37)42-31(38)29(35)41-28/h6-9,11-14,26H,2-5,10,15-21,36H2,1H3,(H4,37,38,42)(H3,39,40,43,47)/t26-/m1/s1
InChIKeyQBCGUWUGKBKJJC-AREMUKBSSA-N
XLogP2.00
TPSA221.17 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.25
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylate (CID 169109827) is methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylate is COC(=O)[C@H]1CN(CCCN)CCN1C(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1.
What is the InChIKey of methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylate?
The InChIKey is QBCGUWUGKBKJJC-AREMUKBSSA-N. The full InChI is InChI=1S/C34H45ClN10O4/c1-49-33(48)26-21-44(18-4-16-36)19-20-45(26)27(46)15-10-23-8-13-25(14-9-23)24-11-6-22(7-12-24)5-2-3-17-40-34(39)43-32(47)28-30(37)42-31(38)29(35)41-28/h6-9,11-14,26H,2-5,10,15-21,36H2,1H3,(H4,37,38,42)(H3,39,40,43,47)/t26-/m1/s1.
What are the key properties of methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylate?
methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylate has a molecular weight of 693.25 g/mol, XLogP of 2.00, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylate is sourced from PubChem (CID 169109827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).