methyl (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]hexanoate

C39H54ClN9O10S — CID 137473014

IUPACmethyl (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)c1csc([C@@H]2C[C@@H](NC(=O)OC(C)(C)C)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1
InChIInChI=1S/C39H54ClN9O10S/c1-37(2,3)57-34(53)42-23-17-27(49(19-23)31(51)25-20-48-18-22(40)14-15-28(48)43-25)30-45-26(21-60-30)29(50)44-24(32(52)56-10)13-11-12-16-41-33(46-35(54)58-38(4,5)6)47-36(55)59-39(7,8)9/h14-15,18,20-21,23-24,27H,11-13,16-17,19H2,1-10H3,(H,42,53)(H,44,50)(H2,41,46,47,54,55)/t23-,24+,27+/m1/s1
InChIKeyOZEVBQITPDGWLU-DXBVXKBHSA-N
MW876.43 g/mol
LogP5.77
Rot. Bonds11

About methyl (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]hexanoate

methyl (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]hexanoate (PubChem CID 137473014) has the molecular formula C39H54ClN9O10S and a molecular weight of 876.43 g/mol. Its IUPAC name is methyl (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]hexanoate
PubChem CID137473014
Molecular FormulaC39H54ClN9O10S
Molecular Weight876.43 g/mol
Exact Mass875.34
IUPAC Namemethyl (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)c1csc([C@@H]2C[C@@H](NC(=O)OC(C)(C)C)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1
InChIInChI=1S/C39H54ClN9O10S/c1-37(2,3)57-34(53)42-23-17-27(49(19-23)31(51)25-20-48-18-22(40)14-15-28(48)43-25)30-45-26(21-60-30)29(50)44-24(32(52)56-10)13-11-12-16-41-33(46-35(54)58-38(4,5)6)47-36(55)59-39(7,8)9/h14-15,18,20-21,23-24,27H,11-13,16-17,19H2,1-10H3,(H,42,53)(H,44,50)(H2,41,46,47,54,55)/t23-,24+,27+/m1/s1
InChIKeyOZEVBQITPDGWLU-DXBVXKBHSA-N
XLogP5.77
TPSA233.25 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.43
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]hexanoate?
The IUPAC name of methyl (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]hexanoate (CID 137473014) is methyl (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]hexanoate is COC(=O)[C@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)c1csc([C@@H]2C[C@@H](NC(=O)OC(C)(C)C)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.
What is the InChIKey of methyl (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]hexanoate?
The InChIKey is OZEVBQITPDGWLU-DXBVXKBHSA-N. The full InChI is InChI=1S/C39H54ClN9O10S/c1-37(2,3)57-34(53)42-23-17-27(49(19-23)31(51)25-20-48-18-22(40)14-15-28(48)43-25)30-45-26(21-60-30)29(50)44-24(32(52)56-10)13-11-12-16-41-33(46-35(54)58-38(4,5)6)47-36(55)59-39(7,8)9/h14-15,18,20-21,23-24,27H,11-13,16-17,19H2,1-10H3,(H,42,53)(H,44,50)(H2,41,46,47,54,55)/t23-,24+,27+/m1/s1.
What are the key properties of methyl (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]hexanoate?
methyl (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]hexanoate has a molecular weight of 876.43 g/mol, XLogP of 5.77, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]hexanoate is sourced from PubChem (CID 137473014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).