methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-methylamino]-6-(2-hydroxyethylamino)hexanoate

C35H48ClN9O5 — CID 169109749

IUPACmethyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-methylamino]-6-(2-hydroxyethylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCNCCO)N(C)C(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C35H48ClN9O5/c1-45(27(34(49)50-2)8-4-5-19-40-21-22-46)28(47)18-13-24-11-16-26(17-12-24)25-14-9-23(10-15-25)7-3-6-20-41-35(39)44-33(48)29-31(37)43-32(38)30(36)42-29/h9-12,14-17,27,40,46H,3-8,13,18-22H2,1-2H3,(H4,37,38,43)(H3,39,41,44,48)/t27-/m0/s1
InChIKeyBTPDVVXAHPOQAT-MHZLTWQESA-N
MW710.28 g/mol
LogP2.71
Rot. Bonds19

About methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-methylamino]-6-(2-hydroxyethylamino)hexanoate

methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-methylamino]-6-(2-hydroxyethylamino)hexanoate (PubChem CID 169109749) has the molecular formula C35H48ClN9O5 and a molecular weight of 710.28 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]propanoyl-methylamino]-6-(2-hydroxyethylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-methylamino]-6-(2-hydroxyethylamino)hexanoate
PubChem CID169109749
Molecular FormulaC35H48ClN9O5
Molecular Weight710.28 g/mol
Exact Mass709.35
IUPAC Namemethyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-methylamino]-6-(2-hydroxyethylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCNCCO)N(C)C(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C35H48ClN9O5/c1-45(27(34(49)50-2)8-4-5-19-40-21-22-46)28(47)18-13-24-11-16-26(17-12-24)25-14-9-23(10-15-25)7-3-6-20-41-35(39)44-33(48)29-31(37)43-32(38)30(36)42-29/h9-12,14-17,27,40,46H,3-8,13,18-22H2,1-2H3,(H4,37,38,43)(H3,39,41,44,48)/t27-/m0/s1
InChIKeyBTPDVVXAHPOQAT-MHZLTWQESA-N
XLogP2.71
TPSA224.17 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.28
LogP ≤ 52.71
H-Bond Donors ≤ 56
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 (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-methylamino]-6-(2-hydroxyethylamino)hexanoate 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]propanoyl-methylamino]-6-(2-hydroxyethylamino)hexanoate?
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]propanoyl-methylamino]-6-(2-hydroxyethylamino)hexanoate (CID 169109749) is methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-methylamino]-6-(2-hydroxyethylamino)hexanoate.
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]propanoyl-methylamino]-6-(2-hydroxyethylamino)hexanoate?
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]propanoyl-methylamino]-6-(2-hydroxyethylamino)hexanoate is COC(=O)[C@H](CCCCNCCO)N(C)C(=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]propanoyl-methylamino]-6-(2-hydroxyethylamino)hexanoate?
The InChIKey is BTPDVVXAHPOQAT-MHZLTWQESA-N. The full InChI is InChI=1S/C35H48ClN9O5/c1-45(27(34(49)50-2)8-4-5-19-40-21-22-46)28(47)18-13-24-11-16-26(17-12-24)25-14-9-23(10-15-25)7-3-6-20-41-35(39)44-33(48)29-31(37)43-32(38)30(36)42-29/h9-12,14-17,27,40,46H,3-8,13,18-22H2,1-2H3,(H4,37,38,43)(H3,39,41,44,48)/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]propanoyl-methylamino]-6-(2-hydroxyethylamino)hexanoate?
methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-methylamino]-6-(2-hydroxyethylamino)hexanoate has a molecular weight of 710.28 g/mol, XLogP of 2.71, 19 rotatable bonds, 6 hydrogen bond donors, and 11 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]propanoyl-methylamino]-6-(2-hydroxyethylamino)hexanoate is sourced from PubChem (CID 169109749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).