tert-butyl (4R)-4-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(4,5-dichloro-1-oxidopyridin-1-ium-2-yl)methylamino]-5-oxopentanoate

C36H49Cl2N5O7 — CID 155768086

IUPACtert-butyl (4R)-4-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(4,5-dichloro-1-oxidopyridin-1-ium-2-yl)methylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(C(=O)NCc1cc(Cl)c(Cl)c[n+]1[O-])N1CCC(CCc2ccccc2)N2C[C@H](NC(=O)OC(C)(C)C)C[C@H]2C1=O
InChIInChI=1S/C36H49Cl2N5O7/c1-35(2,3)49-31(44)15-14-29(32(45)39-20-26-19-27(37)28(38)22-43(26)48)41-17-16-25(13-12-23-10-8-7-9-11-23)42-21-24(18-30(42)33(41)46)40-34(47)50-36(4,5)6/h7-11,19,22,24-25,29-30H,12-18,20-21H2,1-6H3,(H,39,45)(H,40,47)/t24-,25?,29?,30+/m1/s1
InChIKeyZNUOOTMKCISUJT-LCVXVJQOSA-N
MW734.72 g/mol
LogP4.93
Rot. Bonds11

About tert-butyl (4R)-4-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(4,5-dichloro-1-oxidopyridin-1-ium-2-yl)methylamino]-5-oxopentanoate

tert-butyl (4R)-4-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(4,5-dichloro-1-oxidopyridin-1-ium-2-yl)methylamino]-5-oxopentanoate (PubChem CID 155768086) has the molecular formula C36H49Cl2N5O7 and a molecular weight of 734.72 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(4,5-dichloro-1-oxidopyridin-1-ium-2-yl)methylamino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(4,5-dichloro-1-oxidopyridin-1-ium-2-yl)methylamino]-5-oxopentanoate
PubChem CID155768086
Molecular FormulaC36H49Cl2N5O7
Molecular Weight734.72 g/mol
Exact Mass733.30
IUPAC Nametert-butyl (4R)-4-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(4,5-dichloro-1-oxidopyridin-1-ium-2-yl)methylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(C(=O)NCc1cc(Cl)c(Cl)c[n+]1[O-])N1CCC(CCc2ccccc2)N2C[C@H](NC(=O)OC(C)(C)C)C[C@H]2C1=O
InChIInChI=1S/C36H49Cl2N5O7/c1-35(2,3)49-31(44)15-14-29(32(45)39-20-26-19-27(37)28(38)22-43(26)48)41-17-16-25(13-12-23-10-8-7-9-11-23)42-21-24(18-30(42)33(41)46)40-34(47)50-36(4,5)6/h7-11,19,22,24-25,29-30H,12-18,20-21H2,1-6H3,(H,39,45)(H,40,47)/t24-,25?,29?,30+/m1/s1
InChIKeyZNUOOTMKCISUJT-LCVXVJQOSA-N
XLogP4.93
TPSA144.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.72
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl (4R)-4-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(4,5-dichloro-1-oxidopyridin-1-ium-2-yl)methylamino]-5-oxopentanoate with MolForge

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Related Compounds

tert-butyl N-[(8R,9aS)-2-[(2S)-1-[(3,4-dichlorophenyl)methylamino]-3-(2-hydroxyphenyl)sulfanyl-1-oxopropan-2-yl]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl]carbamate
CID 155768089
tert-butyl N-[(8R,9aS)-2-[(2R)-1-[(3,4-dichlorophenyl)methylamino]-1-oxo-4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)butan-2-yl]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl]carbamate
CID 155768161
tert-butyl N-[(7R,8aS)-2-[(2R)-1-[(3,4-dichlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 155185778
(2R)-2-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoic acid
CID 155768094
methyl (2R)-2-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-amino-4-oxobutanoate
CID 155768101
tert-butyl N-[(1S,2R,11R)-5-[(2S)-1-[(3,4-dichlorophenyl)methylamino]-3-(2-hydroxyphenyl)sulfonyl-1-oxopropan-2-yl]-8-(2-phenylethyl)-3-oxa-5,9-diazatricyclo[7.3.0.02,4]dodecan-11-yl]carbamate
CID 163240819
(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxypropanamide
CID 155164405
tert-butyl (4R)-4-[(8R,9aS)-5-[(4-methoxyphenoxy)methyl]-8-methyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-7-(3,4-dichlorophenyl)-5-oxoheptanoate
CID 159002078
(2R)-2-[(7R,8aS)-7-methyl-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;(2R)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-2-[(2-oxo-4-phenylbutyl)amino]pentanamide;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-2-[[(2R)-1-[(3,4-dichlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-(2-oxo-4-phenylbutyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 164996703
methyl (2R)-2-[(8R,9aS)-8-methyl-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoate
CID 158095496
(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(1,3-thiazol-4-ylmethyl)pentanamide;hydrochloride
CID 166629058
(2R)-2-[(8R,9aS)-8-amino-5-benzyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride
CID 166629841

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(4,5-dichloro-1-oxidopyridin-1-ium-2-yl)methylamino]-5-oxopentanoate?
The IUPAC name of tert-butyl (4R)-4-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(4,5-dichloro-1-oxidopyridin-1-ium-2-yl)methylamino]-5-oxopentanoate (CID 155768086) is tert-butyl (4R)-4-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(4,5-dichloro-1-oxidopyridin-1-ium-2-yl)methylamino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4R)-4-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(4,5-dichloro-1-oxidopyridin-1-ium-2-yl)methylamino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4R)-4-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(4,5-dichloro-1-oxidopyridin-1-ium-2-yl)methylamino]-5-oxopentanoate is CC(C)(C)OC(=O)CCC(C(=O)NCc1cc(Cl)c(Cl)c[n+]1[O-])N1CCC(CCc2ccccc2)N2C[C@H](NC(=O)OC(C)(C)C)C[C@H]2C1=O.
What is the InChIKey of tert-butyl (4R)-4-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(4,5-dichloro-1-oxidopyridin-1-ium-2-yl)methylamino]-5-oxopentanoate?
The InChIKey is ZNUOOTMKCISUJT-LCVXVJQOSA-N. The full InChI is InChI=1S/C36H49Cl2N5O7/c1-35(2,3)49-31(44)15-14-29(32(45)39-20-26-19-27(37)28(38)22-43(26)48)41-17-16-25(13-12-23-10-8-7-9-11-23)42-21-24(18-30(42)33(41)46)40-34(47)50-36(4,5)6/h7-11,19,22,24-25,29-30H,12-18,20-21H2,1-6H3,(H,39,45)(H,40,47)/t24-,25?,29?,30+/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(4,5-dichloro-1-oxidopyridin-1-ium-2-yl)methylamino]-5-oxopentanoate?
tert-butyl (4R)-4-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(4,5-dichloro-1-oxidopyridin-1-ium-2-yl)methylamino]-5-oxopentanoate has a molecular weight of 734.72 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(4,5-dichloro-1-oxidopyridin-1-ium-2-yl)methylamino]-5-oxopentanoate is sourced from PubChem (CID 155768086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).