ethyl (4R)-4-[(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]-5-[(3R)-3-(3,4-dichlorophenyl)morpholin-4-yl]-5-oxopentanoate

C33H42Cl2N4O5 — CID 163240881

IUPACethyl (4R)-4-[(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]-5-[(3R)-3-(3,4-dichlorophenyl)morpholin-4-yl]-5-oxopentanoate
SMILESCCOC(=O)CC[C@H](C(=O)N1CCOC[C@H]1c1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N2CC(N)C[C@H]2C1=O
InChIInChI=1S/C33H42Cl2N4O5/c1-2-44-31(40)13-12-28(32(41)38-16-17-43-21-30(38)23-9-11-26(34)27(35)18-23)37-15-14-25(10-8-22-6-4-3-5-7-22)39-20-24(36)19-29(39)33(37)42/h3-7,9,11,18,24-25,28-30H,2,8,10,12-17,19-21,36H2,1H3/t24?,25?,28-,29+,30+/m1/s1
InChIKeyVLGVWIBPLYLSCM-LMSFFROSSA-N
MW645.63 g/mol
LogP4.24
Rot. Bonds10

About ethyl (4R)-4-[(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]-5-[(3R)-3-(3,4-dichlorophenyl)morpholin-4-yl]-5-oxopentanoate

ethyl (4R)-4-[(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]-5-[(3R)-3-(3,4-dichlorophenyl)morpholin-4-yl]-5-oxopentanoate (PubChem CID 163240881) has the molecular formula C33H42Cl2N4O5 and a molecular weight of 645.63 g/mol. Its IUPAC name is ethyl (4R)-4-[(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]-5-[(3R)-3-(3,4-dichlorophenyl)morpholin-4-yl]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (4R)-4-[(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]-5-[(3R)-3-(3,4-dichlorophenyl)morpholin-4-yl]-5-oxopentanoate
PubChem CID163240881
Molecular FormulaC33H42Cl2N4O5
Molecular Weight645.63 g/mol
Exact Mass644.25
IUPAC Nameethyl (4R)-4-[(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]-5-[(3R)-3-(3,4-dichlorophenyl)morpholin-4-yl]-5-oxopentanoate
SMILESCCOC(=O)CC[C@H](C(=O)N1CCOC[C@H]1c1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N2CC(N)C[C@H]2C1=O
InChIInChI=1S/C33H42Cl2N4O5/c1-2-44-31(40)13-12-28(32(41)38-16-17-43-21-30(38)23-9-11-26(34)27(35)18-23)37-15-14-25(10-8-22-6-4-3-5-7-22)39-20-24(36)19-29(39)33(37)42/h3-7,9,11,18,24-25,28-30H,2,8,10,12-17,19-21,36H2,1H3/t24?,25?,28-,29+,30+/m1/s1
InChIKeyVLGVWIBPLYLSCM-LMSFFROSSA-N
XLogP4.24
TPSA105.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.63
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (4R)-4-[(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]-5-[(3R)-3-(3,4-dichlorophenyl)morpholin-4-yl]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[(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]-5-[(3R)-3-(3,4-dichlorophenyl)morpholin-4-yl]-5-oxopentanoate?
The IUPAC name of ethyl (4R)-4-[(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]-5-[(3R)-3-(3,4-dichlorophenyl)morpholin-4-yl]-5-oxopentanoate (CID 163240881) is ethyl (4R)-4-[(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]-5-[(3R)-3-(3,4-dichlorophenyl)morpholin-4-yl]-5-oxopentanoate.
What is the SMILES notation for ethyl (4R)-4-[(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]-5-[(3R)-3-(3,4-dichlorophenyl)morpholin-4-yl]-5-oxopentanoate?
The canonical SMILES for ethyl (4R)-4-[(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]-5-[(3R)-3-(3,4-dichlorophenyl)morpholin-4-yl]-5-oxopentanoate is CCOC(=O)CC[C@H](C(=O)N1CCOC[C@H]1c1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N2CC(N)C[C@H]2C1=O.
What is the InChIKey of ethyl (4R)-4-[(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]-5-[(3R)-3-(3,4-dichlorophenyl)morpholin-4-yl]-5-oxopentanoate?
The InChIKey is VLGVWIBPLYLSCM-LMSFFROSSA-N. The full InChI is InChI=1S/C33H42Cl2N4O5/c1-2-44-31(40)13-12-28(32(41)38-16-17-43-21-30(38)23-9-11-26(34)27(35)18-23)37-15-14-25(10-8-22-6-4-3-5-7-22)39-20-24(36)19-29(39)33(37)42/h3-7,9,11,18,24-25,28-30H,2,8,10,12-17,19-21,36H2,1H3/t24?,25?,28-,29+,30+/m1/s1.
What are the key properties of ethyl (4R)-4-[(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]-5-[(3R)-3-(3,4-dichlorophenyl)morpholin-4-yl]-5-oxopentanoate?
ethyl (4R)-4-[(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]-5-[(3R)-3-(3,4-dichlorophenyl)morpholin-4-yl]-5-oxopentanoate has a molecular weight of 645.63 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[(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]-5-[(3R)-3-(3,4-dichlorophenyl)morpholin-4-yl]-5-oxopentanoate is sourced from PubChem (CID 163240881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).