2,5-dichloro-N-[(2S)-1-[[(1R)-1-[(3S,4R,6R)-5-ethyl-3,4,6-trimethyl-7-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C30H40BCl2N3O5 — CID 156688144

IUPAC2,5-dichloro-N-[(2S)-1-[[(1R)-1-[(3S,4R,6R)-5-ethyl-3,4,6-trimethyl-7-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCC[N+]12[C@H](C)C(=O)O[B-]1([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl)O[C@@H](C)[C@H]2C
InChIInChI=1S/C30H40BCl2N3O5/c1-7-36-19(4)21(6)40-31(36,41-30(39)20(36)5)27(15-18(2)3)35-29(38)26(16-22-11-9-8-10-12-22)34-28(37)24-17-23(32)13-14-25(24)33/h8-14,17-21,26-27H,7,15-16H2,1-6H3,(H,34,37)(H,35,38)/t19-,20-,21+,26+,27+,31?,36?/m1/s1
InChIKeyGLQBBWOGEVAEAM-OARLRWKOSA-N
MW604.38 g/mol
LogP4.93
Rot. Bonds10

About 2,5-dichloro-N-[(2S)-1-[[(1R)-1-[(3S,4R,6R)-5-ethyl-3,4,6-trimethyl-7-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

2,5-dichloro-N-[(2S)-1-[[(1R)-1-[(3S,4R,6R)-5-ethyl-3,4,6-trimethyl-7-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 156688144) has the molecular formula C30H40BCl2N3O5 and a molecular weight of 604.38 g/mol. Its IUPAC name is 2,5-dichloro-N-[(2S)-1-[[(1R)-1-[(3S,4R,6R)-5-ethyl-3,4,6-trimethyl-7-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[(2S)-1-[[(1R)-1-[(3S,4R,6R)-5-ethyl-3,4,6-trimethyl-7-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID156688144
Molecular FormulaC30H40BCl2N3O5
Molecular Weight604.38 g/mol
Exact Mass603.24
IUPAC Name2,5-dichloro-N-[(2S)-1-[[(1R)-1-[(3S,4R,6R)-5-ethyl-3,4,6-trimethyl-7-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCC[N+]12[C@H](C)C(=O)O[B-]1([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl)O[C@@H](C)[C@H]2C
InChIInChI=1S/C30H40BCl2N3O5/c1-7-36-19(4)21(6)40-31(36,41-30(39)20(36)5)27(15-18(2)3)35-29(38)26(16-22-11-9-8-10-12-22)34-28(37)24-17-23(32)13-14-25(24)33/h8-14,17-21,26-27H,7,15-16H2,1-6H3,(H,34,37)(H,35,38)/t19-,20-,21+,26+,27+,31?,36?/m1/s1
InChIKeyGLQBBWOGEVAEAM-OARLRWKOSA-N
XLogP4.93
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.38
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,5-dichloro-N-[(2S)-1-[[(1R)-1-[(3S,4R,6R)-5-ethyl-3,4,6-trimethyl-7-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide with MolForge

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Related Compounds

5-chloro-N-[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-hydroxybenzamide
CID 162650060
N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,7S)-11-methyl-2,6-dioxo-3,5-dioxa-9-thia-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 156688196
[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 127029686
2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(1R,7R)-11-methyl-2,6-dioxo-3,5-dioxa-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]butyl]amino]-2-oxoethyl]benzamide
CID 156688041
(2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 155989530
N-[(2S)-1-[[(1R)-3-methyl-1-[(6S)-6-methyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 156687996
2-bromo-5-chloro-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 145402729
methyl (4R,5R)-1-[1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-3-oxo-2,7-dioxa-6-aza-1-boranuidabicyclo[2.2.1]heptane-5-carboxylate
CID 156688082
2,5-dichloro-N-[2-[[(1R)-3-methyl-1-(5-methyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)butyl]amino]-2-oxoethyl]benzamide
CID 156688136
(2S)-2-[[(2S)-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 155989672
N-[(2S)-1-[[(1R)-1-[(4R,6R)-4,6-dimethyl-3-oxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 156688099
5-chloro-N-[(2R)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-2-hydroxybenzamide
CID 46863371

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(2S)-1-[[(1R)-1-[(3S,4R,6R)-5-ethyl-3,4,6-trimethyl-7-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 2,5-dichloro-N-[(2S)-1-[[(1R)-1-[(3S,4R,6R)-5-ethyl-3,4,6-trimethyl-7-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 156688144) is 2,5-dichloro-N-[(2S)-1-[[(1R)-1-[(3S,4R,6R)-5-ethyl-3,4,6-trimethyl-7-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[(2S)-1-[[(1R)-1-[(3S,4R,6R)-5-ethyl-3,4,6-trimethyl-7-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[(2S)-1-[[(1R)-1-[(3S,4R,6R)-5-ethyl-3,4,6-trimethyl-7-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is CC[N+]12[C@H](C)C(=O)O[B-]1([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl)O[C@@H](C)[C@H]2C.
What is the InChIKey of 2,5-dichloro-N-[(2S)-1-[[(1R)-1-[(3S,4R,6R)-5-ethyl-3,4,6-trimethyl-7-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is GLQBBWOGEVAEAM-OARLRWKOSA-N. The full InChI is InChI=1S/C30H40BCl2N3O5/c1-7-36-19(4)21(6)40-31(36,41-30(39)20(36)5)27(15-18(2)3)35-29(38)26(16-22-11-9-8-10-12-22)34-28(37)24-17-23(32)13-14-25(24)33/h8-14,17-21,26-27H,7,15-16H2,1-6H3,(H,34,37)(H,35,38)/t19-,20-,21+,26+,27+,31?,36?/m1/s1.
What are the key properties of 2,5-dichloro-N-[(2S)-1-[[(1R)-1-[(3S,4R,6R)-5-ethyl-3,4,6-trimethyl-7-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
2,5-dichloro-N-[(2S)-1-[[(1R)-1-[(3S,4R,6R)-5-ethyl-3,4,6-trimethyl-7-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 604.38 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(2S)-1-[[(1R)-1-[(3S,4R,6R)-5-ethyl-3,4,6-trimethyl-7-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 156688144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).