methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S)-4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoate

C53H82ClN11O17 — CID 169109678

IUPACmethyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S)-4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)[C@H](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)NC(=O)OC(C)(C)C)NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C53H82ClN11O17/c1-53(2,3)82-52(80)61-33(21-24-65(25-35(68)41(73)43(75)37(70)27-66)26-36(69)42(74)44(76)38(71)28-67)48(77)58-22-8-6-10-34(50(79)81-4)60-39(72)20-15-30-13-18-32(19-14-30)31-16-11-29(12-17-31)9-5-7-23-59-51(57)64-49(78)40-46(55)63-47(56)45(54)62-40/h11-14,16-19,33-38,41-44,66-71,73-76H,5-10,15,20-28H2,1-4H3,(H,58,77)(H,60,72)(H,61,80)(H4,55,56,63)(H3,57,59,64,78)/t33-,34-,35-,36-,37+,38+,41+,42+,43+,44+/m0/s1
InChIKeyQGLLTKNBPRZWSX-QPHZCIFVSA-N
MW1180.75 g/mol
LogP-2.64
Rot. Bonds34

About methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S)-4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoate

methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S)-4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoate (PubChem CID 169109678) has the molecular formula C53H82ClN11O17 and a molecular weight of 1180.75 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]-6-[[(2S)-4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]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]propanoylamino]-6-[[(2S)-4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoate
PubChem CID169109678
Molecular FormulaC53H82ClN11O17
Molecular Weight1180.75 g/mol
Exact Mass1179.56
IUPAC Namemethyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S)-4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)[C@H](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)NC(=O)OC(C)(C)C)NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C53H82ClN11O17/c1-53(2,3)82-52(80)61-33(21-24-65(25-35(68)41(73)43(75)37(70)27-66)26-36(69)42(74)44(76)38(71)28-67)48(77)58-22-8-6-10-34(50(79)81-4)60-39(72)20-15-30-13-18-32(19-14-30)31-16-11-29(12-17-31)9-5-7-23-59-51(57)64-49(78)40-46(55)63-47(56)45(54)62-40/h11-14,16-19,33-38,41-44,66-71,73-76H,5-10,15,20-28H2,1-4H3,(H,58,77)(H,60,72)(H,61,80)(H4,55,56,63)(H3,57,59,64,78)/t33-,34-,35-,36-,37+,38+,41+,42+,43+,44+/m0/s1
InChIKeyQGLLTKNBPRZWSX-QPHZCIFVSA-N
XLogP-2.64
TPSA473.67 Ų
H-Bond Donors17
H-Bond Acceptors23
Rotatable Bonds34
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.75
LogP ≤ 5-2.64
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1023

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]-6-[[(2S)-4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-6-[[(2S)-4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]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]propanoylamino]-6-[[(2S)-4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoate (CID 169109678) is methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S)-4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]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]propanoylamino]-6-[[(2S)-4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]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]propanoylamino]-6-[[(2S)-4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoate is COC(=O)[C@H](CCCCNC(=O)[C@H](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)NC(=O)OC(C)(C)C)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]-6-[[(2S)-4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoate?
The InChIKey is QGLLTKNBPRZWSX-QPHZCIFVSA-N. The full InChI is InChI=1S/C53H82ClN11O17/c1-53(2,3)82-52(80)61-33(21-24-65(25-35(68)41(73)43(75)37(70)27-66)26-36(69)42(74)44(76)38(71)28-67)48(77)58-22-8-6-10-34(50(79)81-4)60-39(72)20-15-30-13-18-32(19-14-30)31-16-11-29(12-17-31)9-5-7-23-59-51(57)64-49(78)40-46(55)63-47(56)45(54)62-40/h11-14,16-19,33-38,41-44,66-71,73-76H,5-10,15,20-28H2,1-4H3,(H,58,77)(H,60,72)(H,61,80)(H4,55,56,63)(H3,57,59,64,78)/t33-,34-,35-,36-,37+,38+,41+,42+,43+,44+/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]-6-[[(2S)-4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoate?
methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[[(2S)-4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoate has a molecular weight of 1180.75 g/mol, XLogP of -2.64, 34 rotatable bonds, 17 hydrogen bond donors, and 23 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]-6-[[(2S)-4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoate is sourced from PubChem (CID 169109678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).