tert-butyl N-[(3R,5S)-5-[4-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]carbamate

C39H55ClN10O9S — CID 137472930

IUPACtert-butyl N-[(3R,5S)-5-[4-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]carbamate
SMILESCNC(=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/C39H55ClN10O9S/c1-37(2,3)57-34(54)43-23-17-27(50(19-23)32(53)25-20-49-18-22(40)14-15-28(49)44-25)31-46-26(21-60-31)30(52)45-24(29(51)41-10)13-11-12-16-42-33(47-35(55)58-38(4,5)6)48-36(56)59-39(7,8)9/h14-15,18,20-21,23-24,27H,11-13,16-17,19H2,1-10H3,(H,41,51)(H,43,54)(H,45,52)(H2,42,47,48,55,56)/t23-,24+,27+/m1/s1
InChIKeyPIWIRDIPNCOYRS-DXBVXKBHSA-N
MW875.45 g/mol
LogP5.34
Rot. Bonds11

About tert-butyl N-[(3R,5S)-5-[4-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,5S)-5-[4-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]carbamate (PubChem CID 137472930) has the molecular formula C39H55ClN10O9S and a molecular weight of 875.45 g/mol. Its IUPAC name is tert-butyl N-[(3R,5S)-5-[4-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5S)-5-[4-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]carbamate
PubChem CID137472930
Molecular FormulaC39H55ClN10O9S
Molecular Weight875.45 g/mol
Exact Mass874.36
IUPAC Nametert-butyl N-[(3R,5S)-5-[4-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]carbamate
SMILESCNC(=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/C39H55ClN10O9S/c1-37(2,3)57-34(54)43-23-17-27(50(19-23)32(53)25-20-49-18-22(40)14-15-28(49)44-25)31-46-26(21-60-31)30(52)45-24(29(51)41-10)13-11-12-16-42-33(47-35(55)58-38(4,5)6)48-36(56)59-39(7,8)9/h14-15,18,20-21,23-24,27H,11-13,16-17,19H2,1-10H3,(H,41,51)(H,43,54)(H,45,52)(H2,42,47,48,55,56)/t23-,24+,27+/m1/s1
InChIKeyPIWIRDIPNCOYRS-DXBVXKBHSA-N
XLogP5.34
TPSA236.05 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.45
LogP ≤ 55.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5S)-5-[4-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5S)-5-[4-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]carbamate (CID 137472930) is tert-butyl N-[(3R,5S)-5-[4-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5S)-5-[4-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5S)-5-[4-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]carbamate is CNC(=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 tert-butyl N-[(3R,5S)-5-[4-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]carbamate?
The InChIKey is PIWIRDIPNCOYRS-DXBVXKBHSA-N. The full InChI is InChI=1S/C39H55ClN10O9S/c1-37(2,3)57-34(54)43-23-17-27(50(19-23)32(53)25-20-49-18-22(40)14-15-28(49)44-25)31-46-26(21-60-31)30(52)45-24(29(51)41-10)13-11-12-16-42-33(47-35(55)58-38(4,5)6)48-36(56)59-39(7,8)9/h14-15,18,20-21,23-24,27H,11-13,16-17,19H2,1-10H3,(H,41,51)(H,43,54)(H,45,52)(H2,42,47,48,55,56)/t23-,24+,27+/m1/s1.
What are the key properties of tert-butyl N-[(3R,5S)-5-[4-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,5S)-5-[4-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]carbamate has a molecular weight of 875.45 g/mol, XLogP of 5.34, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5S)-5-[4-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 137472930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).